[4-(2-Chlorophenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-yl]methanone;chloride | 1256163-74-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: [4-(2-Chlorophenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-yl]methanone;chloride
• 英文别名: [4-(2-chlorophenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-yl]methanone;chloride
• CAS: 1256163-74-2
• 化学式: C₂₃H₂₂ClFN₃O*Cl
• 分子量: 446.352
• InChiKey: JCDZJEUNJFGDHR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.78
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  27.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  [4-(2-Chlorophenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-yl]methanone;chloride 在 platinum(IV) oxide 、 氢气 作用下， 以 乙醇 为溶剂， 以59%的产率得到[4-(2-Chlorophenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone;hydrochloride
  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：

  烟酰氯 在 potassium carbonate 作用下， 以 乙醇 、 丙酮 、 甲苯 为溶剂， 反应 13.0h， 生成 [4-(2-Chlorophenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-yl]methanone;chloride
  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