1-(4-Isocyanatophenyl)-4-phenylpiperazine | 1027594-32-6

• 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: 1-(4-Isocyanatophenyl)-4-phenylpiperazine
• CAS: 1027594-32-6
• 化学式: C₁₇H₁₇N₃O
• 分子量: 279.341
• InChiKey: WNLYEHRJHLKJLZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  35.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(4-Isocyanatophenyl)-4-phenylpiperazine 、 3(R,S)-amino-5-cyclohexyl-1,3-dihydro-1-propyl-2H-1,4-benzodiazepin-2-one 生成 1-(5-Cyclohexyl-2-oxo-1-propyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-[4-(4-phenyl-piperazin-1-yl)-phenyl]-urea
  参考文献：
  名称：

  Benzodiazepines as Potent and Selective Bradykinin B₁ Antagonists

  摘要：

  Antagonism of the bradykinin B-1 receptor was demonstrated to be a potential treatment for chronic pain and inflammation. Novel benzodiazepines were designed that display subnanomolar affinity for the bradykinin B, receptor (K-i = 0.59 nM) and high selectivity against the bradykinin B-2 receptor (K-i > 10 muM). In vivo efficacy, comparable to morphine, was demonstrated for lead compounds in a rodent hyperalgesia model.

  DOI：

  10.1021/jm034020y
• 作为产物：
  描述：

  1-(4-硝基苯基)-4-苯基哌嗪 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 生成 1-(4-Isocyanatophenyl)-4-phenylpiperazine
  参考文献：
  名称：

  Benzodiazepines as Potent and Selective Bradykinin B₁ Antagonists

  摘要：

  Antagonism of the bradykinin B-1 receptor was demonstrated to be a potential treatment for chronic pain and inflammation. Novel benzodiazepines were designed that display subnanomolar affinity for the bradykinin B, receptor (K-i = 0.59 nM) and high selectivity against the bradykinin B-2 receptor (K-i > 10 muM). In vivo efficacy, comparable to morphine, was demonstrated for lead compounds in a rodent hyperalgesia model.

  DOI：

  10.1021/jm034020y