2-methyl-N-[2-methyl-1-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]propyl]propane-2-sulfinamide | 910300-29-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 2-methyl-N-[2-methyl-1-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]propyl]propane-2-sulfinamide
• CAS: 910300-29-7
• 化学式: C₁₉H₃₀F₃N₃OS
• 分子量: 405.528
• InChiKey: XYDYYVMNYNFNOJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  63.6
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2-methyl-N-[2-methyl-1-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]propyl]propane-2-sulfinamide 在 盐酸 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 1-{4-[2-(1-Amino-2-methyl-propyl)-4-trifluoromethyl-phenyl]-piperazin-1-yl}-3-(2,4-dichloro-phenyl)-propan-1-one
  参考文献：
  名称：

  Arylpropionylpiperazines as antagonists of the human melanocortin-4 receptor

  摘要：

  A series of 3-arylpropionylpiperazines were synthesized as antagonists of the melanocortin-4 receptor. Their potency was found to be increased by replacing the alpha-methyl substituent of the initial lead 11 with a larger s-Bu or i-Bu group. Further potency enhancement was observed when a glycine or beta-alanine was incorporated onto the benzylamine. Some compounds demonstrated good potency, moderate selectivity, and oral bioavailability. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.088
• 作为产物：
  描述：

  2-氟-5-(三氟甲基)苯甲醛 在 titanium(IV) tetraethanolate 、 三甲基铝 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-methyl-N-[2-methyl-1-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]propyl]propane-2-sulfinamide
  参考文献：
  名称：

  Arylpropionylpiperazines as antagonists of the human melanocortin-4 receptor

  摘要：

  A series of 3-arylpropionylpiperazines were synthesized as antagonists of the melanocortin-4 receptor. Their potency was found to be increased by replacing the alpha-methyl substituent of the initial lead 11 with a larger s-Bu or i-Bu group. Further potency enhancement was observed when a glycine or beta-alanine was incorporated onto the benzylamine. Some compounds demonstrated good potency, moderate selectivity, and oral bioavailability. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.088