1-((2S,4R)-2-(4-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)piperidine-1-carbonyl)-4-hydroxypyrrolidin-1-yl)ethan-1-one | 340185-52-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 1-((2S,4R)-2-(4-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)piperidine-1-carbonyl)-4-hydroxypyrrolidin-1-yl)ethan-1-one
• CAS: 340185-52-6
• 化学式: C₂₇H₂₉FN₄O₃
• 分子量: 476.551
• InChiKey: UETIMPJNTRCYRV-RDGATRHJSA-N

物化性质

• 沸点：
  727.7±60.0 °C(predicted)
• 密度：
  1.311±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.57
• 重原子数：
  35.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  89.53
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-((2S,4R)-2-(4-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)piperidine-1-carbonyl)-4-hydroxypyrrolidin-1-yl)ethan-1-one 在 硼烷四氢呋喃络合物 作用下， 生成 1-[(2S,4R)-2-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-4-hydroxypyrrolidin-1-yl]ethanone
  参考文献：
  名称：

  N-Alkyl-4-piperidinyl-2,3-diarylpyrrole derivatives with heterocyclic substitutions as potent and broad spectrum anticoccidial agents

  摘要：

  Diaryl-(4-piperidinyl)-pyrrole derivatives bearing cyclic amine substituents have been synthesized and evaluated as anti-coccidial agents. Improvements in potency of Et-PKG inhibition, such as azetidine derivative 3a, and broad spectrum anticoccidial activities in feed, such as morpholine derivative 8c, have been achieved. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.104
• 作为产物：
  描述：

  2-(4-fluorophenyl)-5-(piperidin-4-yl)-3-(pyridin-4-yl)-pyrrole 、 N-乙酰-L-4-羟基脯氨酸 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 1-羟基苯并三唑 、 N,N-二异丙基乙胺 作用下， 生成 1-((2S,4R)-2-(4-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)piperidine-1-carbonyl)-4-hydroxypyrrolidin-1-yl)ethan-1-one
  参考文献：
  名称：

  N-Alkyl-4-piperidinyl-2,3-diarylpyrrole derivatives with heterocyclic substitutions as potent and broad spectrum anticoccidial agents

  摘要：

  Diaryl-(4-piperidinyl)-pyrrole derivatives bearing cyclic amine substituents have been synthesized and evaluated as anti-coccidial agents. Improvements in potency of Et-PKG inhibition, such as azetidine derivative 3a, and broad spectrum anticoccidial activities in feed, such as morpholine derivative 8c, have been achieved. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.104