N-((5-(3-(1-benzylpiperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine

• 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: N-((5-(3-(1-benzylpiperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine
• 英文别名: N-[[5-[3-(1-benzylpiperidin-4-yl)propoxy]-1H-indol-2-yl]methyl]prop-2-yn-1-amine
• 化学式: C₂₇H₃₃N₃O
• 分子量: 415.579
• InChiKey: PVAHNJQQAFBHBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  31
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  40.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N-((5-(3-(1-benzylpiperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine 在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 生成 N-((5-(3-(1-benzylpiperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine dihydrochloride
  参考文献：
  名称：

  N-Methyl-N-((1-methyl-5-(3-(1-(2-methylbenzyl)piperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine, a New Cholinesterase and Monoamine Oxidase Dual Inhibitor

  摘要：

  On the basis of N-((5-(3-(1-benzylpiperidin-4-yl)propoxy)-1-methyl-1H-indol-2-yl)methyl)-N-methylprop-2-yn-1-amine (II, ASS234) and QSAR predictions, in this work we have designed, synthesized, and evaluated a number of new indole derivatives from which we have identified N-methyl-N-((1-methyl-5-(3-(1-(2-methylbenzyl)piperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine (2, MBA236) as a new cholinesterase and monoamine oxidase dual inhibitor.

  DOI：

  10.1021/jm501501a
• 作为产物：
  描述：

  3-(1-Benzyl-piperidin-4-yl)-propan-1-ol 在 盐酸 、 lithium aluminium tetrahydride 、 偶氮二甲酸二异丙酯 、 三甲基铝 、 三苯基膦 作用下， 以 四氢呋喃 、 正己烷 、 乙酸乙酯 为溶剂， 反应 49.5h， 生成 N-((5-(3-(1-benzylpiperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine 、 N-((5-(3-(1-benzylpiperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-en-1-amine
  参考文献：
  名称：

  N-Methyl-N-((1-methyl-5-(3-(1-(2-methylbenzyl)piperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine, a New Cholinesterase and Monoamine Oxidase Dual Inhibitor

  摘要：

  On the basis of N-((5-(3-(1-benzylpiperidin-4-yl)propoxy)-1-methyl-1H-indol-2-yl)methyl)-N-methylprop-2-yn-1-amine (II, ASS234) and QSAR predictions, in this work we have designed, synthesized, and evaluated a number of new indole derivatives from which we have identified N-methyl-N-((1-methyl-5-(3-(1-(2-methylbenzyl)piperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine (2, MBA236) as a new cholinesterase and monoamine oxidase dual inhibitor.

  DOI：

  10.1021/jm501501a

文献信息

• <i>N</i>-Methyl-<i>N</i>-((1-methyl-5-(3-(1-(2-methylbenzyl)piperidin-4-yl)propoxy)-1<i>H</i>-indol-2-yl)methyl)prop-2-yn-1-amine, a New Cholinesterase and Monoamine Oxidase Dual Inhibitor
  作者：Oscar M. Bautista-Aguilera、Abdelouahid Samadi、Mourad Chioua、Katarina Nikolic、Slavica Filipic、Danica Agbaba、Elena Soriano、Lucía de Andrés、María Isabel Rodríguez-Franco、Stefano Alcaro、Rona R. Ramsay、Francesco Ortuso、Matilde Yañez、José Marco-Contelles

  DOI：10.1021/jm501501a

  日期：2014.12.26

  On the basis of N-((5-(3-(1-benzylpiperidin-4-yl)propoxy)-1-methyl-1H-indol-2-yl)methyl)-N-methylprop-2-yn-1-amine (II, ASS234) and QSAR predictions, in this work we have designed, synthesized, and evaluated a number of new indole derivatives from which we have identified N-methyl-N-((1-methyl-5-(3-(1-(2-methylbenzyl)piperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine (2, MBA236) as a new cholinesterase and monoamine oxidase dual inhibitor.