1-(4-Isocyanato-phenyl)-1,2,3,4,5,6-hexahydro-[4,4']bipyridinyl | 1026063-27-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 1-(4-Isocyanato-phenyl)-1,2,3,4,5,6-hexahydro-[4,4']bipyridinyl
• 英文别名: 4-[1-(4-Isocyanatophenyl)piperidin-4-yl]pyridine
• CAS: 1026063-27-3
• 化学式: C₁₇H₁₇N₃O
• 分子量: 279.341
• InChiKey: QEBQIYYASVTGPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  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：
  0.29
• 拓扑面积：
  45.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(4-Isocyanato-phenyl)-1,2,3,4,5,6-hexahydro-[4,4']bipyridinyl 、 3-amino-5-(2-phenylethyl)-1-propyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one 生成 1-(2-Oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-[4-(3,4,5,6-tetrahydro-2H-[4,4']bipyridinyl-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：

  4-(哌啶-4-基)吡啶 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 生成 1-(4-Isocyanato-phenyl)-1,2,3,4,5,6-hexahydro-[4,4']bipyridinyl
  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

文献信息

• Benzodiazepines as Potent and Selective Bradykinin B₁ Antagonists
  作者：Michael R. Wood、June J. Kim、Wei Han、Bruce D. Dorsey、Carl F. Homnick、Robert M. DiPardo、Scott D. Kuduk、Tanya MacNeil、Kathy L. Murphy、Edward V. Lis、Richard W. Ransom、Gary L. Stump、Joseph J. Lynch、Stacey S. O'Malley、Patricia J. Miller、Tsing-Bau Chen、Charles M. Harrell、Raymond S. L. Chang、Punam Sandhu、Joan D. Ellis、Peter J. Bondiskey、Douglas J. Pettibone、Roger M. Freidinger、Mark G. Bock

  DOI：10.1021/jm034020y

  日期：2003.5.1

  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.