4-(4-Benzylpiperazin-1-yl)-2,2-diphenylbutanenitrile | 174133-38-1

• 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-Benzylpiperazin-1-yl)-2,2-diphenylbutanenitrile
• CAS: 174133-38-1
• 化学式: C₂₇H₂₉N₃
• 分子量: 395.547
• InChiKey: LXNLYLQRWWJKDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  30.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-苄基哌嗪 、 溴乙基二苯乙腈 在 N,N-二异丙基乙胺 作用下， 反应 1.33h， 以62%的产率得到4-(4-Benzylpiperazin-1-yl)-2,2-diphenylbutanenitrile
  参考文献：
  名称：

  Structure–activity relationship exploration of Kv1.3 blockers based on diphenoxylate

  摘要：

  Diphenoxylate, a well-known opioid agonist and anti-diarrhoeal agent, was recently found to block Kv1.3 potassium channels, which have been proposed as potential therapeutic targets for a range of autoimmune diseases. The molecular basis for this Kv1.3 blockade was assessed by the selective removal of functional groups from the structure of diphenoxylate as well as a number of other structural variations. Removal of the nitrile functional group and replacement of the C-4 piperidinyl substituents resulted in several compounds with submicromolar IC50 values. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.080