2-[4-(12-Diethylamino-dodecyl)-piperazin-1-yl]-ethanol | 845526-68-3

• 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: 2-[4-(12-Diethylamino-dodecyl)-piperazin-1-yl]-ethanol
• 英文别名: 2-[4-[12-(diethylamino)dodecyl]piperazin-1-yl]ethanol
• CAS: 845526-68-3
• 化学式: C₂₂H₄₇N₃O
• 分子量: 369.635
• InChiKey: KDQUGAZJXYWJNI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  26
• 可旋转键数：
  17
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  30
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,2-diphenyl-2-ethylthioacetyl chloride 、 2-[4-(12-Diethylamino-dodecyl)-piperazin-1-yl]-ethanol 以 二氯甲烷 为溶剂， 反应 144.0h， 生成 Ethylsulfanyl-diphenyl-acetic acid 2-[4-(12-diethylamino-dodecyl)-piperazin-1-yl]-ethyl 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
• 作为产物：
  描述：

  12-diethylaminododecanol 在 氯化亚砜 、 三乙胺 作用下， 以 乙醇 、 氯仿 为溶剂， 反应 50.0h， 生成 2-[4-(12-Diethylamino-dodecyl)-piperazin-1-yl]-ethanol
  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