N1,N4-bis[pyridin-3-yl-carbonyl]-piperazine dihydrochloride

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N1,N4-bis[pyridin-3-yl-carbonyl]-piperazine dihydrochloride
• 英文别名: [4-(Pyridine-3-carbonyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
• 化学式: C₁₆H₁₆N₄O₂*2ClH
• 分子量: 369.251
• InChiKey: SFNKYVPXLSNHSK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  66.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N1,N4-bis[pyridin-3-yl-carbonyl]-piperazine dihydrochloride 在 platinum(IV) oxide 、 氢气 、 potassium carbonate 作用下， 以 乙醇 、 丙酮 为溶剂， 反应 9.0h， 生成
  参考文献：
  名称：

  Synthesis, antiplatelet aggregation activity, and molecular modeling study of novel substituted-piperazine analogues

  摘要：

  New carbamoylpyridine and carbamoylpiperidine analogues containing nipecotic acid scaffold were designed, synthesized, and evaluated for their platelet aggregation inhibitory activity. Molecular modeling investigation was performed and the impact of lipophilicity on activity was also discussed. Structure activity relationship among this series was obtained. N (1)-[1-(4-bromobenzyl)-3-piperidino-carbonyl]-N (4)-(2-chlorophenyl)-piperazine hydrobromide (20), and 1,4-bis-[3-[N (4)-(2-chlorophenyl)-N (1)-(piperazino-carbonyl)]-piperidin-1-yl-methyl]-benzene dibromide (30) are the most active antiplatelet aggregating compounds in this study, both at concentration of 0.06 mu M.

  DOI：

  10.1007/s00044-010-9411-5
• 作为产物：
  描述：

  烟酸 在 吡啶 、 氯化亚砜 作用下， 以 甲苯 为溶剂， 反应 5.0h， 生成 N1,N4-bis[pyridin-3-yl-carbonyl]-piperazine dihydrochloride
  参考文献：
  名称：

  Synthesis, antiplatelet aggregation activity, and molecular modeling study of novel substituted-piperazine analogues

  摘要：

  New carbamoylpyridine and carbamoylpiperidine analogues containing nipecotic acid scaffold were designed, synthesized, and evaluated for their platelet aggregation inhibitory activity. Molecular modeling investigation was performed and the impact of lipophilicity on activity was also discussed. Structure activity relationship among this series was obtained. N (1)-[1-(4-bromobenzyl)-3-piperidino-carbonyl]-N (4)-(2-chlorophenyl)-piperazine hydrobromide (20), and 1,4-bis-[3-[N (4)-(2-chlorophenyl)-N (1)-(piperazino-carbonyl)]-piperidin-1-yl-methyl]-benzene dibromide (30) are the most active antiplatelet aggregating compounds in this study, both at concentration of 0.06 mu M.

  DOI：

  10.1007/s00044-010-9411-5

文献信息

• Indazole derivatives
  申请人：Ohta Yoshihisa

  公开号：US20070117856A1

  公开（公告）日：2007-05-24

  The present invention provides a compound represented by Formula (I): [wherein R 1 represents CONR 1a R 1b (wherein R 1a and R 1b may be the same or different and each represents a hydrogen atom, substituted or unsubstituted lower alkyl, substituted or unsubstituted aryl, substituted or unsubstituted ararkyl or a substituted or unsubstituted heterocyclic group, or R 1a and R 1b are combined together with the adjacent nitrogen atom thereto to form a substituted or unsubstituted heterocyclic group) or the like, R 2 represents a hydrogen atom, CONR 2a R 2b (wherein R 2a and R 2b may be the same or different and each represents a hydrogen atom, substituted or unsubstituted lower alkyl, substituted or unsubstituted aryl, substituted or unsubstituted ararkyl or a substituted or unsubstituted heterocyclic group, or R 2a and R 2b are combined together with the adjacent nitrogen atom thereto to form a substituted or unsubstituted heterocyclic group), NR 2c R 2d (wherein R 2c and R 2d may be the same or different and each represents a hydrogen atom, substituted or unsubstituted lower alkyl, substituted or unsubstituted lower alkanoyl, substituted or unsubstituted aroyl, substituted or unsubstituted heteroaroyl, substituted or unsubstituted ararkyl, substituted or unsubstituted lower alkylsulfonyl or substituted or unsubstituted lower arylsulfonyl) or the like].

  本发明提供了一个由公式（I）表示的化合物：[其中R1表示CONR1aR1b（其中R1a和R1b可以相同或不同，每个表示氢原子，取代或未取代的较低烷基，取代或未取代的芳基，取代或未取代的芳基烷基或取代或未取代的杂环基，或R1a和R1b与相邻的氮原子结合形成取代或未取代的杂环基）或类似物，R2表示氢原子，CONR2aR2b（其中R2a和R2b可以相同或不同，每个表示氢原子，取代或未取代的较低烷基，取代或未取代的芳基，取代或未取代的芳基烷基或取代或未取代的杂环基，或R2a和R2b与相邻的氮原子结合形成取代或未取代的杂环基），NR2cR2d（其中R2c和R2d可以相同或不同，每个表示氢原子，取代或未取代的较低烷基，取代或未取代的较低烷酰基，取代或未取代的芳酰基，取代或未取代的杂环芳酰基，取代或未取代的芳基烷基磺酰基或取代或未取代的较低芳基磺酰基）或类似物]。
• INDAZOLE DERIVATIVES
  申请人：Ohta Yoshihisa

  公开号：US20090082348A1

  公开（公告）日：2009-03-26

  The present invention provides a compound represented by Formula (I): [wherein R 1 represents CONR 1a R 1b (wherein R 1a and R 1b may be the same or different and each represents a hydrogen atom, substituted or unsubstituted lower alkyl, substituted or unsubstituted aryl, substituted or unsubstituted ararkyl or a substituted or unsubstituted heterocyclic group, or R 1a and R 1b are combined together with the adjacent nitrogen atom thereto to form a substituted or unsubstituted heterocyclic group) or the like, R 2 represents a hydrogen atom, CONR 2a R 2b (wherein R 2a and R 2b may be the same or different and each represents a hydrogen atom, substituted or unsubstituted lower alkyl, substituted or unsubstituted aryl, substituted or unsubstituted ararkyl or a substituted or unsubstituted heterocyclic group, or R 2a and R 2b are combined together with the adjacent nitrogen atom thereto to form a substituted or unsubstituted heterocyclic group), NR 2c R 2d (wherein R 2c and R 2d may be the same or different and each represents a hydrogen atom, substituted or unsubstituted lower alkyl, substituted or unsubstituted lower alkanoyl, substituted or unsubstituted aroyl, substituted or unsubstituted heteroaroyl, substituted or unsubstituted ararkyl, substituted or unsubstituted lower alkylsulfonyl or substituted or unsubstituted lower arylsulfonyl) or the like].

  本发明提供了一个由公式（I）表示的化合物：[其中R1表示CONR1aR1b（其中R1a和R1b可以相同或不同，每个代表氢原子，取代或未取代的较低烷基，取代或未取代的芳基，取代或未取代的芳基烷基或取代或未取代的杂环基，或R1a和R1b与相邻的氮原子结合形成取代或未取代的杂环基）或类似物，R2表示氢原子，CONR2aR2b（其中R2a和R2b可以相同或不同，每个代表氢原子，取代或未取代的较低烷基，取代或未取代的芳基，取代或未取代的芳基烷基或取代或未取代的杂环基，或R2a和R2b与相邻的氮原子结合形成取代或未取代的杂环基），NR2cR2d（其中R2c和R2d可以相同或不同，每个代表氢原子，取代或未取代的较低烷基，取代或未取代的较低烷酰基，取代或未取代的芳酰基，取代或未取代的杂环芳酰基，取代或未取代的芳基烷基磺酰基或取代或未取代的芳基磺酰基）或类似物]。
• US7470717B2
  申请人：——

  公开号：US7470717B2

  公开（公告）日：2008-12-30
• US7919517B2
  申请人：——

  公开号：US7919517B2

  公开（公告）日：2011-04-05
• Synthesis, antiplatelet aggregation activity, and molecular modeling study of novel substituted-piperazine analogues
  作者：Khairia M. Youssef、Mohamed A. Al-Omar、Hussein I. El-Subbagh、Laila A. Abou-zeid、Abdel-Galil M. Abdel-Gader、Nadia G. Haress、Ali S. Al-Tuwaijri

  DOI：10.1007/s00044-010-9411-5

  日期：2011.9

  New carbamoylpyridine and carbamoylpiperidine analogues containing nipecotic acid scaffold were designed, synthesized, and evaluated for their platelet aggregation inhibitory activity. Molecular modeling investigation was performed and the impact of lipophilicity on activity was also discussed. Structure activity relationship among this series was obtained. N (1)-[1-(4-bromobenzyl)-3-piperidino-carbonyl]-N (4)-(2-chlorophenyl)-piperazine hydrobromide (20), and 1,4-bis-[3-[N (4)-(2-chlorophenyl)-N (1)-(piperazino-carbonyl)]-piperidin-1-yl-methyl]-benzene dibromide (30) are the most active antiplatelet aggregating compounds in this study, both at concentration of 0.06 mu M.