isonicotinic acid 6-diethylaminohexyl ester | 845526-78-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: isonicotinic acid 6-diethylaminohexyl ester
• 英文别名: 6-(diethylamino)hexyl pyridine-4-carboxylate
• CAS: 845526-78-5
• 化学式: C₁₆H₂₆N₂O₂
• 分子量: 278.395
• InChiKey: FTPXHXOZWGHRNJ-UHFFFAOYSA-N

物化性质

• 沸点：
  382.8±22.0 °C(Predicted)
• 密度：
  1.007±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.14
• 重原子数：
  20.0
• 可旋转键数：
  10.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  42.43
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  isonicotinic acid 6-diethylaminohexyl ester 在 platinum(IV) oxide 盐酸 、 氢气 、 三乙胺 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 48.0h， 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
• 作为产物：
  描述：

  异烟酸酰氯 、 6-(二乙基氨基)-1-己醇 在 三乙胺 作用下， 以 氯仿 为溶剂， 反应 36.0h， 以26%的产率得到isonicotinic acid 6-diethylaminohexyl 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