| 1024615-32-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• CAS: 1024615-32-4
• 化学式: C₂₇H₃₅N₅O₂
• 分子量: 461.607
• InChiKey: IIHOUFIQKUJECU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.98
• 重原子数：
  34.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  72.7
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  、 甲基溴化镁 以 四氢呋喃 、 乙醚 为溶剂， 以84%的产率得到4'-methyl-4-(phenylpyridin-3-ylamino)[1,4′]-bipiperidinyl-1'-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Reduced cardiac side-effect potential by introduction of polar groups: Discovery of NIBR-1282, an orally bioavailable CCR5 antagonist which is active in vivo

  摘要：

  Introduction of polar groups in a series of potent CCR5 antagonists which are very likely to adversely affect the conduction system in the heart led to the identification of NIBR-1282 which did not show adverse effects when tested in an isolated rabbit heart ex vivo model. Administration of NIBR-1282 in combination with a non-efficacious dose of CsA led to significant prolongation of kidney allograft survival in cynomolgus monkeys. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.108
• 作为产物：
  描述：

  phenylpiperidin-4-ylpyridin-3-ylamine 、 二乙基氰化铝 、 N-叔丁氧羰基-4-哌啶酮 在 titanium(IV) isopropylate 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 20.0h， 以77%的产率得到
  参考文献：
  名称：

  Reduced cardiac side-effect potential by introduction of polar groups: Discovery of NIBR-1282, an orally bioavailable CCR5 antagonist which is active in vivo

  摘要：

  Introduction of polar groups in a series of potent CCR5 antagonists which are very likely to adversely affect the conduction system in the heart led to the identification of NIBR-1282 which did not show adverse effects when tested in an isolated rabbit heart ex vivo model. Administration of NIBR-1282 in combination with a non-efficacious dose of CsA led to significant prolongation of kidney allograft survival in cynomolgus monkeys. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.108