5-[1-[(4-Methoxyphenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]piperidin-2-one | 1412451-01-4

• 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: 5-[1-[(4-Methoxyphenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]piperidin-2-one
• 英文别名: 5-[1-[(4-methoxyphenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]piperidin-2-one
• CAS: 1412451-01-4
• 化学式: C₂₃H₂₇N₃O₂S
• 分子量: 409.552
• InChiKey: SBUURGUKQKCLRE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  81.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  6-氧代-3-哌啶甲酸 、 4-丙基硫代-1,2-亚苯基二胺 在 三乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 三乙酰氧基硼氢化钠 、 4-甲氧基苯甲醛 、 溶剂黄146 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 5-[1-[(4-Methoxyphenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]piperidin-2-one 、
  参考文献：
  名称：

  Identification of a novel and orally available benzimidazole derivative as an NPY Y5 receptor antagonist with in vivo efficacy

  摘要：

  Optimization of lead compound 2 is described, mainly focusing on modification at the C-2 position of the benzimidazole core. Replacement of the phenyl linker of 2 with saturated rings resulted in identification of compound 8b which combines high Y5 receptor binding affinity with a good ADME profile leading to in vivo efficacy. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.025

文献信息

• Identification of a novel and orally available benzimidazole derivative as an NPY Y5 receptor antagonist with in vivo efficacy
  作者：Yuusuke Tamura、Naoki Omori、Naoki Kouyama、Yuji Nishiura、Kyouhei Hayashi、Kana Watanabe、Yukari Tanaka、Takeshi Chiba、Hideo Yukioka、Hiroki Sato、Takayuki Okuno

  DOI：10.1016/j.bmcl.2012.09.025

  日期：2012.11

  Optimization of lead compound 2 is described, mainly focusing on modification at the C-2 position of the benzimidazole core. Replacement of the phenyl linker of 2 with saturated rings resulted in identification of compound 8b which combines high Y5 receptor binding affinity with a good ADME profile leading to in vivo efficacy. (C) 2012 Elsevier Ltd. All rights reserved.