1-[2-(6-propylsulfanyl-1H-benzimidazol-2-yl)morpholin-4-yl]ethanone | 1412451-00-3

• 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-[2-(6-propylsulfanyl-1H-benzimidazol-2-yl)morpholin-4-yl]ethanone
• CAS: 1412451-00-3
• 化学式: C₁₆H₂₁N₃O₂S
• 分子量: 319.428
• InChiKey: MQSVJBKTJYPFML-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  83.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-[2-(6-propylsulfanyl-1H-benzimidazol-2-yl)morpholin-4-yl]ethanone 在 sodium methylate 作用下， 以 甲醇 为溶剂， 生成 2-(6-propylsulfanyl-1H-benzimidazol-2-yl)morpholine
  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
• 作为产物：
  描述：

  tert-butyl 2-(6-propylsulfanyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate 在 溶剂黄146 作用下， 生成 1-[2-(6-propylsulfanyl-1H-benzimidazol-2-yl)morpholin-4-yl]ethanone
  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