4-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)-N-(4-methylbenzyl)-4-oxobutanamide

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)-N-(4-methylbenzyl)-4-oxobutanamide
• 英文别名: N-(4-methylbenzyl)-4-oxo-4-((4-chlorobenzhydryl)piperazin-1-yl)butanamide；4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]-4-oxobutanamide
• 化学式: C₂₉H₃₂ClN₃O₂
• 分子量: 490.045
• InChiKey: BKVRIWJITMTRPZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  35
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  52.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-(4-氯二苯甲基)哌嗪 、 3-(4-甲基苄基氨基甲酰基)丙酸 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以60%的产率得到4-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)-N-(4-methylbenzyl)-4-oxobutanamide
  参考文献：
  名称：

  Synthesis and bradykinin inhibitory activity of novel non-peptide compounds, and evaluation of in vivo analgesic activity

  摘要：

  A series of novel non-peptide diamide compounds was synthesized and evaluated as antibradykinin agents by utilizing guinea-pig ileum smooth muscle. Among the final compounds, (Z)-4-(4-(bis(4-fluorophenyl) methyl)piperazin-1-yl)-4-oxo-N-(4-phenylbutan-2-yl)but-2-enamide showed most favorable bradykinin inhibitory activity and demonstrated analgesic efficacies in the rat models of inflammatory and neuropathic pain. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2010.01.050

文献信息

• WO2007/142431
  申请人：——

  公开号：——

  公开（公告）日：——
• Synthesis and bradykinin inhibitory activity of novel non-peptide compounds, and evaluation of in vivo analgesic activity
  作者：Yoo Lim Kam、Hee-Kyung Rhee、Hwa-Jung Kim、Seung Keun Back、Heung Sik Na、Hea-Young Park Choo

  DOI：10.1016/j.bmc.2010.01.050

  日期：2010.3

  A series of novel non-peptide diamide compounds was synthesized and evaluated as antibradykinin agents by utilizing guinea-pig ileum smooth muscle. Among the final compounds, (Z)-4-(4-(bis(4-fluorophenyl) methyl)piperazin-1-yl)-4-oxo-N-(4-phenylbutan-2-yl)but-2-enamide showed most favorable bradykinin inhibitory activity and demonstrated analgesic efficacies in the rat models of inflammatory and neuropathic pain. (C) 2010 Published by Elsevier Ltd.