1-(2-Hydroxy-ethyl)-piperidine-4-carboxylic acid 6-diethylamino-hexyl ester | 845526-86-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 1-(2-Hydroxy-ethyl)-piperidine-4-carboxylic acid 6-diethylamino-hexyl ester
• CAS: 845526-86-5
• 化学式: C₁₈H₃₆N₂O₃
• 分子量: 328.495
• InChiKey: VVXQRKXQMKZTQM-UHFFFAOYSA-N

物化性质

• 沸点：
  435.8±45.0 °C(Predicted)
• 密度：
  1.007±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.14
• 重原子数：
  23.0
• 可旋转键数：
  12.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  53.01
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2,2-diphenyl-2-ethylthioacetyl chloride 、 1-(2-Hydroxy-ethyl)-piperidine-4-carboxylic acid 6-diethylamino-hexyl ester 以 二氯甲烷 为溶剂， 反应 48.0h， 生成
  参考文献：
  名称：

  Molecular modulation of muscarinic antagonists. Synthesis and affinity profile of 2,2-diphenyl-2-ethylthio-acetic acid esters designed to probe the binding site cavity

  摘要：

  The synthesis and preliminary pharmacological profile of a new series of muscarinic antagonists, derived from previously studied 2,2-diphenyl-2-ethylthio-acetic acid esters, are reported. The parent molecules were decorated with linkers of different length, carrying an amino group to catch a putative anionic function outside the recognition site of the receptor. It was hoped that the interception of this function would give molecules with higher potency and selectivity. The attempt has not been successful, but a new series of compounds with a peculiar pharmacological profile has been identified.

  DOI：

  10.1016/j.farmac.2004.08.003
• 作为产物：
  描述：

  异烟酸酰氯 在 platinum(IV) oxide 盐酸 、 氢气 、 三乙胺 作用下， 以 甲醇 、 乙醇 、 氯仿 为溶剂， 20.0 ℃ 、330.95 kPa 条件下， 反应 84.0h， 生成 1-(2-Hydroxy-ethyl)-piperidine-4-carboxylic acid 6-diethylamino-hexyl ester
  参考文献：
  名称：

  Molecular modulation of muscarinic antagonists. Synthesis and affinity profile of 2,2-diphenyl-2-ethylthio-acetic acid esters designed to probe the binding site cavity

  摘要：

  The synthesis and preliminary pharmacological profile of a new series of muscarinic antagonists, derived from previously studied 2,2-diphenyl-2-ethylthio-acetic acid esters, are reported. The parent molecules were decorated with linkers of different length, carrying an amino group to catch a putative anionic function outside the recognition site of the receptor. It was hoped that the interception of this function would give molecules with higher potency and selectivity. The attempt has not been successful, but a new series of compounds with a peculiar pharmacological profile has been identified.

  DOI：

  10.1016/j.farmac.2004.08.003