4-Fluoro-benzoic acid 3-isopropoxy-4-piperazin-1-yl-phenyl ester | 194738-01-7

• 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: 4-Fluoro-benzoic acid 3-isopropoxy-4-piperazin-1-yl-phenyl ester
• CAS: 194738-01-7
• 化学式: C₂₀H₂₃FN₂O₃
• 分子量: 358.413
• InChiKey: PPGQLZTUDNKWTJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.24
• 重原子数：
  26.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  50.8
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-Fluoro-benzoic acid 3-isopropoxy-4-piperazin-1-yl-phenyl ester 在 sodium hydroxide 、 sodium carbonate 作用下， 以 乙醇 、 水 、 乙酸乙酯 为溶剂， 生成 1-[3-[[4-[2-(1-methoxyethoxy)-4-hydroxyphenyl]-1-piperazinyl]methyl]benzoyl]piperidine
  参考文献：
  名称：

  The synthesis and evaluation of the major metabolites of mazapertine

  摘要：

  Several of the key metabolites of mazapertine, a novel antipyschotic agent, were prepared in order to firmly establish their chemical structure and to obtain samples for biological testing, Hydroxymazapertine 3 was synthesized via a multi-step procedure starting from 5-fluoro-2-nitrophenol (8). Alcohol 4 was originally proposed for one of the major metabolites, but the confirmed structure after synthesis was isomer 20. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00336-3
• 作为产物：
  描述：

  3-isopropoxy-4-nitrophenol 在 palladium on activated charcoal 氢气 、 三乙胺 作用下， 以 乙酸乙酯 为溶剂， 生成 4-Fluoro-benzoic acid 3-isopropoxy-4-piperazin-1-yl-phenyl ester
  参考文献：
  名称：

  The synthesis and evaluation of the major metabolites of mazapertine

  摘要：

  Several of the key metabolites of mazapertine, a novel antipyschotic agent, were prepared in order to firmly establish their chemical structure and to obtain samples for biological testing, Hydroxymazapertine 3 was synthesized via a multi-step procedure starting from 5-fluoro-2-nitrophenol (8). Alcohol 4 was originally proposed for one of the major metabolites, but the confirmed structure after synthesis was isomer 20. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00336-3