3-(2-Oxo-2-thiomorpholin-4-yl-ethyl)-[1,4']bipiperidinyl-2-one | 226917-06-2

• 分子结构分类: 有机化合物
• 英文名称: 3-(2-Oxo-2-thiomorpholin-4-yl-ethyl)-[1,4']bipiperidinyl-2-one
• 英文别名: 3-(2-Oxo-2-thiomorpholin-4-ylethyl)-1-piperidin-4-ylpiperidin-2-one
• CAS: 226917-06-2
• 化学式: C₁₆H₂₇N₃O₂S
• 分子量: 325.475
• InChiKey: LYBYGPSGUGAIQP-UHFFFAOYSA-N

物化性质

• 沸点：
  565.6±50.0 °C(Predicted)
• 密度：
  1.186±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  78
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-(2-Oxo-2-thiomorpholin-4-yl-ethyl)-[1,4']bipiperidinyl-2-one 、 3,5-dichloro-N-[(2Z)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-oxopentyl]-N-methylbenzamide 在 sodium cyanoborohydride 作用下， 以 2,2,2-三氟乙醇 为溶剂， 生成 3,5-dichloro-N-[(2Z)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide
  参考文献：
  名称：

  Identification of a novel 1′-[5-((3,5-Dichlorobenzoyl)methylamino)-3-(3,4-dichlorophenyl)-4-(methoxyimino)pentyl]-2-oxo-(1,4′-bipiperidine) as a Dual NK1/NK2 antagonist

  摘要：

  A novel series of dual NK1/NK2 receptor antagonists, based on the 2-oxo-(1,4'-bipiperidine) template, has been prepared. Compound 10R is a potent dual NK1/NK2 antagonist and demonstrates excellent in vivo activity and good oral plasma levels in the dog. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00340-2
• 作为产物：
  描述：

  2-Oxo-3-(2-oxo-2-thiomorpholin-4-yl-ethyl)-[1,4']bipiperidinyl-1'-carboxylic acid tert-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以100%的产率得到3-(2-Oxo-2-thiomorpholin-4-yl-ethyl)-[1,4']bipiperidinyl-2-one
  参考文献：
  名称：

  Identification of a novel 1′-[5-((3,5-Dichlorobenzoyl)methylamino)-3-(3,4-dichlorophenyl)-4-(methoxyimino)pentyl]-2-oxo-(1,4′-bipiperidine) as a Dual NK1/NK2 antagonist

  摘要：

  A novel series of dual NK1/NK2 receptor antagonists, based on the 2-oxo-(1,4'-bipiperidine) template, has been prepared. Compound 10R is a potent dual NK1/NK2 antagonist and demonstrates excellent in vivo activity and good oral plasma levels in the dog. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00340-2