4-Oxo-2-(1-phenyl-ethyl)-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid ethyl ester | 188396-21-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-Oxo-2-(1-phenyl-ethyl)-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid ethyl ester
• CAS: 188396-21-6
• 化学式: C₁₆H₁₉NO₃
• 分子量: 273.332
• InChiKey: AAURSIKJPPSYCX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.17
• 重原子数：
  20.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  55.4
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-Oxo-2-(1-phenyl-ethyl)-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid ethyl ester 在 盐酸 、 sodium cyanoborohydride 、 碳酸氢钠 、 magnesium 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 (3,5-Dimethyl-phenyl)-{(2R,4R)-2-((S)-1-phenyl-ethyl)-4-[(quinolin-4-ylmethyl)-amino]-piperidin-1-yl}-methanone
  参考文献：
  名称：

  Studies on the active conformation of NK1 antagonist CGP 49823. Part 1. Synthesis of conformationally restricted analogs.

  摘要：

  Five conformationally restricted analogs of CGP 49823 have been synthesized, Comparison of their in vitro, activities indicates an active conformation of CGP 49823 in which the two aromatic rings of the benzyl and the benzoyl groups are in proximity of each other. (C) 1997, Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(96)00623-3
• 作为产物：
  描述：

  2-苯基丙酰氯 在 正丁基锂 、 sodium ethanolate 作用下， 以 四氢呋喃 为溶剂， 生成 4-Oxo-2-(1-phenyl-ethyl)-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Studies on the active conformation of NK1 antagonist CGP 49823. Part 1. Synthesis of conformationally restricted analogs.

  摘要：

  Five conformationally restricted analogs of CGP 49823 have been synthesized, Comparison of their in vitro, activities indicates an active conformation of CGP 49823 in which the two aromatic rings of the benzyl and the benzoyl groups are in proximity of each other. (C) 1997, Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(96)00623-3