Acetic acid 4-(2-{(2R,6S)-6-[2-(4-acetoxy-phenyl)-ethyl]-piperidin-2-yl}-ethyl)-phenyl ester | 857940-47-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: Acetic acid 4-(2-{(2R,6S)-6-[2-(4-acetoxy-phenyl)-ethyl]-piperidin-2-yl}-ethyl)-phenyl ester
• 英文别名: [4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]piperidin-2-yl]ethyl]phenyl] acetate
• CAS: 857940-47-7
• 化学式: C₂₅H₃₁NO₄
• 分子量: 409.525
• InChiKey: CWBUPCNFXWQTOZ-ZRZAMGCNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  30
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  64.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Acetic acid 4-(2-{(2R,6S)-6-[2-(4-acetoxy-phenyl)-ethyl]-piperidin-2-yl}-ethyl)-phenyl ester 在 碳酸氢钠 作用下， 以 甲醇 为溶剂， 反应 4.0h， 生成 4-[2-[(2R,6S)-6-[2-(4-hydroxyphenyl)ethyl]piperidin-2-yl]ethyl]phenol
  参考文献：
  名称：

  Lobelane analogues as novel ligands for the vesicular monoamine transporter-2

  摘要：

  A series of lobelane analogues has been synthesized and their structure-activity relationships at the vesicular monoamine transporter-2 (VMAT2) have been evaluated. The most potent analogues in this series were the cis-2,6-piperidino analogues, 25b, 27b, 28b, and 30b, with K-i ranging from 430 to 580 nM.. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.04.013
• 作为产物：
  描述：

  2,6-二甲基吡啶 在 platinum(IV) oxide 氢气 、 乙酸酐 作用下， 20.0 ℃ 、310.26 kPa 条件下， 生成 Acetic acid 4-(2-{(2R,6S)-6-[2-(4-acetoxy-phenyl)-ethyl]-piperidin-2-yl}-ethyl)-phenyl ester
  参考文献：
  名称：

  Lobelane analogues as novel ligands for the vesicular monoamine transporter-2

  摘要：

  A series of lobelane analogues has been synthesized and their structure-activity relationships at the vesicular monoamine transporter-2 (VMAT2) have been evaluated. The most potent analogues in this series were the cis-2,6-piperidino analogues, 25b, 27b, 28b, and 30b, with K-i ranging from 430 to 580 nM.. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.04.013