• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

1-(2-碘苯甲酰基)-4-(嘧啶-2-基)哌嗪的晶体结构：一个三维氢键框架，通过π-π堆积相互作用和I⋯N卤键得到增强。

The crystal structure of 1-(2-iodo-benzo-yl)-4-(pyrimidin-2-yl)piperazine: a three-dimensional hydrogen-bonded framework, augmented by π-π stacking inter-actions and I⋯N halogen bonds.

作者信息

Mahesha Ninganayaka, Yathirajan Hemmige S, Furuya Tetsundo, Akitsu Takashiro, Glidewell Christopher

机构信息

Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysuru-570 006, India.

Department of Chemistry, Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, Japan.

出版信息

Acta Crystallogr E Crystallogr Commun. 2019 Jan 4;75(Pt 2):129-133. doi: 10.1107/S205698901801811X. eCollection 2019 Feb 1.

DOI:10.1107/S205698901801811X
PMID:30800436
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6362664/
Abstract

In 1-(2-iodo-benzo-yl)-4-(pyrimidin-2-yl)piperazine, CHINO, the central piperazine ring adopts an almost perfect chair conformation with the pyrimidine substituent in an equatorial site. The planar amide unit makes a dihedral angle of 80.44 (7)° with the phenyl ring. A combination of C-H⋯O and C-H⋯π(arene) hydrogen bonds links the mol-ecules into a complex three-dimensional network structure, augmented by a π-π stacking inter-action and an I⋯N halogen bond, all involving different pairs of inversion-related mol-ecules. Comparisons are made with the structures of a number of related compounds.

摘要

在1-(2-碘代苯甲酰基)-4-(嘧啶-2-基)哌嗪（CHINO）中，中心哌嗪环呈几乎完美的椅式构象，嘧啶取代基位于赤道位置。平面酰胺单元与苯环形成80.44 (7)°的二面角。C-H⋯O和C-H⋯π(芳烃)氢键的组合将分子连接成复杂的三维网络结构，同时还有π-π堆积相互作用和I⋯N卤键，所有这些都涉及不同的成对的倒反相关分子。与许多相关化合物的结构进行了比较。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/5923dd84c944/e-75-00129-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/c9d6603533e7/e-75-00129-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/ed8551457d22/e-75-00129-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/b370de9497e5/e-75-00129-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/ecb8cfcac415/e-75-00129-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/c86217c14523/e-75-00129-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/b335663f1268/e-75-00129-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/5923dd84c944/e-75-00129-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/c9d6603533e7/e-75-00129-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/ed8551457d22/e-75-00129-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/b370de9497e5/e-75-00129-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/ecb8cfcac415/e-75-00129-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/c86217c14523/e-75-00129-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/b335663f1268/e-75-00129-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49ba/6362664/5923dd84c944/e-75-00129-fig7.jpg

相似文献

1
The crystal structure of 1-(2-iodo-benzo-yl)-4-(pyrimidin-2-yl)piperazine: a three-dimensional hydrogen-bonded framework, augmented by π-π stacking inter-actions and I⋯N halogen bonds.1-(2-碘苯甲酰基)-4-(嘧啶-2-基)哌嗪的晶体结构：一个三维氢键框架，通过π-π堆积相互作用和I⋯N卤键得到增强。
Acta Crystallogr E Crystallogr Commun. 2019 Jan 4;75(Pt 2):129-133. doi: 10.1107/S205698901801811X. eCollection 2019 Feb 1.
2
Six 1-halobenzoyl-4-(2-meth-oxy-phen-yl)piperazines having ' values of one, two or four; disorder, pseudosymmetry, twinning and supra-molecular assembly in one, two or three dimensions.六个具有一、二或四个‘值’的1-卤代苯甲酰基-4-(2-甲氧基苯基)哌嗪；一维、二维或三维的无序、假对称、孪晶和超分子组装。
Acta Crystallogr E Crystallogr Commun. 2021 Jan 1;77(Pt 1):5-13. doi: 10.1107/S2056989020015649.
3
Three closely related 1-[(1,3-benzodioxol-5-yl)methyl]-4-(halobenzo-yl)piperazines: similar mol-ecular structures but different inter-molecular inter-actions.三种紧密相关的1-[(1,3-苯并二氧杂环戊烯-5-基)甲基]-4-(卤代苯甲酰基)哌嗪：相似的分子结构但不同的分子间相互作用。
Acta Crystallogr E Crystallogr Commun. 2019 Jan 11;75(Pt 2):202-207. doi: 10.1107/S2056989019000458. eCollection 2019 Feb 1.
4
Crystal structures of -(4-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide and -(3-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide.-（4-氯苯基）-2-[(4,6-二氨基嘧啶-2-基)硫烷基]乙酰胺和-（3-氯苯基）-2-[(4,6-二氨基嘧啶-2-基)硫烷基]乙酰胺的晶体结构
Acta Crystallogr E Crystallogr Commun. 2017 Mar 3;73(Pt 4):467-471. doi: 10.1107/S2056989017003243. eCollection 2017 Apr 1.
5
Crystal structures of five (2-chloro-quinolin-3-yl)methyl ethers: supra-molecular assembly in one and two dimensions mediated by hydrogen bonding and π-π stacking.五种（2-氯喹啉-3-基）甲基醚的晶体结构：通过氢键和π-π堆积介导的一维和二维超分子组装
Acta Crystallogr E Crystallogr Commun. 2015 May 13;71(Pt 6):609-17. doi: 10.1107/S2056989015008233. eCollection 2015 Jun 1.
6
Six 1-aroyl-4-(4-meth-oxy-phen-yl)piperazines: similar mol-ecular structures but different patterns of supra-molecular assembly.六种1-芳酰基-4-（4-甲氧基苯基）哌嗪：相似的分子结构但超分子组装模式不同。
Acta Crystallogr E Crystallogr Commun. 2019 Jul 26;75(Pt 8):1253-1260. doi: 10.1107/S2056989019010491. eCollection 2019 Aug 1.
7
Crystal structures and Hirshfeld surface analyses of 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]--(pyridin-2-yl)acetamide and 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]--(pyrazin-2-yl)acetamide.2-[(4,6-二氨基嘧啶-2-基)硫烷基]-(吡啶-2-基)乙酰胺和2-[(4,6-二氨基嘧啶-2-基)硫烷基]-(吡嗪-2-基)乙酰胺的晶体结构及 Hirshfeld 表面分析
Acta Crystallogr E Crystallogr Commun. 2018 Apr 27;74(Pt 5):718-723. doi: 10.1107/S2056989018005704. eCollection 2018 May 1.
8
4-[(1)-({[(Benzyl-sulfan-yl)methane-thio-yl]amino}-imino)-meth-yl]benzene-1,3-diol chloro-form hemisolvate: crystal structure, Hirshfeld surface analysis and computational study.4-[(1)-({[(苄基硫烷基)甲硫基]氨基}-亚氨基)-甲基]苯-1,3-二醇氯仿半溶剂化物：晶体结构、 Hirshfeld表面分析及计算研究
Acta Crystallogr E Crystallogr Commun. 2020 Jun 2;76(Pt 7):990-997. doi: 10.1107/S2056989020007070. eCollection 2020 Jul 1.
9
Crystal structures of two new carbazole derivatives: 12-(4-nitro-phen-yl)-7-phenyl-sulfonyl-7-benzofuro[2,3-]carbazole and 2-methyl-4-(4-nitro-phen-yl)-9-phenyl-sulfonyl-9-thieno[2,3-]carbazole.两种新型咔唑衍生物的晶体结构：12-(4-硝基苯基)-7-苯基磺酰基-7-苯并呋喃并[2,3-]咔唑和2-甲基-4-(4-硝基苯基)-9-苯基磺酰基-9-噻吩并[2,3-]咔唑。
Acta Crystallogr E Crystallogr Commun. 2016 Nov 4;72(Pt 12):1739-1743. doi: 10.1107/S2056989016016996. eCollection 2016 Dec 1.
10
Crystal structures of two C,N-disubstituted acetamides: 2-(4-chloro-phen-yl)--(2-iodo-phen-yl)acetamide and 2-(4-chloro-phen-yl)--(pyrazin-2-yl)acetamide.两种C,N-二取代乙酰胺的晶体结构：2-(4-氯苯基)-N-(2-碘苯基)乙酰胺和2-(4-氯苯基)-N-(吡嗪-2-基)乙酰胺。
Acta Crystallogr E Crystallogr Commun. 2016 Aug 9;72(Pt 9):1270-1275. doi: 10.1107/S2056989016012512. eCollection 2016 Sep 1.

引用本文的文献

1
Six 1-halobenzoyl-4-(2-meth-oxy-phen-yl)piperazines having ' values of one, two or four; disorder, pseudosymmetry, twinning and supra-molecular assembly in one, two or three dimensions.六个具有一、二或四个‘值’的1-卤代苯甲酰基-4-(2-甲氧基苯基)哌嗪；一维、二维或三维的无序、假对称、孪晶和超分子组装。
Acta Crystallogr E Crystallogr Commun. 2021 Jan 1;77(Pt 1):5-13. doi: 10.1107/S2056989020015649.
2
Six 1-aroyl-4-(4-meth-oxy-phen-yl)piperazines: similar mol-ecular structures but different patterns of supra-molecular assembly.六种1-芳酰基-4-（4-甲氧基苯基）哌嗪：相似的分子结构但超分子组装模式不同。
Acta Crystallogr E Crystallogr Commun. 2019 Jul 26;75(Pt 8):1253-1260. doi: 10.1107/S2056989019010491. eCollection 2019 Aug 1.
3

本文引用的文献

1
The Halogen Bond.卤键
Chem Rev. 2016 Feb 24;116(4):2478-601. doi: 10.1021/acs.chemrev.5b00484. Epub 2016 Jan 26.
2
Halogen Bonding in Supramolecular Chemistry.超分子化学中的卤键
Chem Rev. 2015 Aug 12;115(15):7118-95. doi: 10.1021/cr500674c. Epub 2015 Jul 13.
3
Crystal structures of 4-(pyrimidin-2-yl)piperazin-1-ium chloride and 4-(pyrimidin-2-yl)piperazin-1-ium nitrate.4-（嘧啶-2-基）哌嗪-1-鎓氯化物和4-（嘧啶-2-基）哌嗪-1-鎓硝酸盐的晶体结构
Three closely related 1-[(1,3-benzodioxol-5-yl)methyl]-4-(halobenzo-yl)piperazines: similar mol-ecular structures but different inter-molecular inter-actions.三种紧密相关的1-[(1,3-苯并二氧杂环戊烯-5-基)甲基]-4-(卤代苯甲酰基)哌嗪：相似的分子结构但不同的分子间相互作用。
Acta Crystallogr E Crystallogr Commun. 2019 Jan 11;75(Pt 2):202-207. doi: 10.1107/S2056989019000458. eCollection 2019 Feb 1.
Acta Crystallogr Sect E Struct Rep Online. 2014 Sep 13;70(Pt 10):203-6. doi: 10.1107/S1600536814020169. eCollection 2014 Oct 1.
4
Crystal structure of 3-[4-(pyrimidin-2-yl)piperazin-1-ium-1-yl]butano-ate.3-[4-(嘧啶-2-基)哌嗪-1-鎓-1-基]丁酸酯的晶体结构
Acta Crystallogr Sect E Struct Rep Online. 2014 Aug 30;70(Pt 9):o1063-4. doi: 10.1107/S1600536814018972. eCollection 2014 Sep 1.
5
4-(Pyrimidin-2-yl)piperazin-1-ium (E)-3-carb-oxy-prop-2-enoate.4-（嘧啶-2-基）哌嗪-1-鎓 （E）-3-羧基-2-烯酸酯
Acta Crystallogr Sect E Struct Rep Online. 2014 May 24;70(Pt 6):o702-3. doi: 10.1107/S1600536814011489. eCollection 2014 Jun 1.
6
2-{4-[(1,3-Benzodioxol-5-yl)meth-yl]piperazin-1-yl}pyrimidine.2-{4-[(1,3-苯并二氧杂环戊烯-5-基)甲基]哌嗪-1-基}嘧啶
Acta Crystallogr Sect E Struct Rep Online. 2013 Jun 22;69(Pt 7):o1140. doi: 10.1107/S1600536813016851. eCollection 2013.
7
N-(4-Chloro-phen-yl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide.N-（4-氯苯基）-4-（嘧啶-2-基）哌嗪-1-甲酰胺
Acta Crystallogr Sect E Struct Rep Online. 2011 Oct 1;67(Pt 10):o2575. doi: 10.1107/S160053681103515X. Epub 2011 Sep 14.
8
N-(4-Chloro-phen-yl)-4-methyl-piperidine-1-carboxamide.N-（4-氯苯基）-4-甲基哌啶-1-甲酰胺
Acta Crystallogr Sect E Struct Rep Online. 2011 Jul 1;67(Pt 7):o1796. doi: 10.1107/S1600536811024123. Epub 2011 Jun 25.
9
Arylpiperazine-containing pyrimidine 4-carboxamide derivatives targeting serotonin 5-HT(2A), 5-HT(2C), and the serotonin transporter as a potential antidepressant.含芳基哌嗪的嘧啶 4-甲酰胺衍生物作为潜在的抗抑郁药，靶向 5-羟色胺 5-HT(2A)、5-HT(2C)和 5-羟色胺转运体。
Bioorg Med Chem Lett. 2010 Nov 15;20(22):6439-42. doi: 10.1016/j.bmcl.2010.09.081. Epub 2010 Sep 19.
10
Design, synthesis, and biological evaluation of novel pyrimidine derivatives as CDK2 inhibitors.设计、合成及新型嘧啶衍生物作为 CDK2 抑制剂的生物学评价。
Eur J Med Chem. 2010 Mar;45(3):1158-66. doi: 10.1016/j.ejmech.2009.12.026. Epub 2009 Dec 21.