1-(3-{1-[2-(4-Iodo-phenyl)-ethyl]-piperidin-4-yl}-propyl)-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-(3-{1-[2-(4-Iodo-phenyl)-ethyl]-piperidin-4-yl}-propyl)-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
• 英文别名: 1-[3-[1-[2-(4-iodophenyl)ethyl]piperidin-4-yl]propyl]-2-(phenoxymethyl)-4-(3-piperidin-1-ylpropoxy)benzimidazole
• 化学式: C₃₈H₄₉IN₄O₂
• 分子量: 720.737
• InChiKey: AKUPTCFWDTYGOJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.2
• 重原子数：
  45
• 可旋转键数：
  15
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  42.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-碘苯乙酸 在 吡啶 、 硼烷四氢呋喃络合物 、 溴 、 碳酸氢钠 、 三苯基膦 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 1-(3-{1-[2-(4-Iodo-phenyl)-ethyl]-piperidin-4-yl}-propyl)-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
  参考文献：
  名称：

  Structure-activity relationship of a series of diaminoalkyl substituted benzimidazole as neuropeptide Y Y1 receptor antagonists

  摘要：

  A series of benzimidazoles (4) was synthesized and evaluated in vitro as potent and selective NPY Y1 receptor antagonists. Substitution of the piperidine nitrogen of 4 with appropriate R groups resulted in compounds with more than 80-fold higher affinity at the Y1 receptor compared to the parent compound 5 (R = H). The most potent benzimidazole in this series was 21 (K-i = 0.052 nM). (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00082-7

文献信息

• Structure-activity relationship of a series of diaminoalkyl substituted benzimidazole as neuropeptide Y Y1 receptor antagonists
  作者：Hamideh Zarrinmayeh、Dennis M. Zimmerman、Buddy E. Cantrell、Douglas A. Schober、Robert E. Bruns、Susan L. Gackenheimer、Paul L. Ornstein、Philip A. Hipskind、Thomas C. Britton、Donald R. Gehlert

  DOI：10.1016/s0960-894x(99)00082-7

  日期：1999.3

  A series of benzimidazoles (4) was synthesized and evaluated in vitro as potent and selective NPY Y1 receptor antagonists. Substitution of the piperidine nitrogen of 4 with appropriate R groups resulted in compounds with more than 80-fold higher affinity at the Y1 receptor compared to the parent compound 5 (R = H). The most potent benzimidazole in this series was 21 (K-i = 0.052 nM). (C) 1999 Elsevier Science Ltd. All rights reserved.