N-methyl-2-(2-oxo-1-(piperidin-4-yl)-1,4-dihydroquinazolin-3(2H)-yl)acetamide | 1201914-23-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: N-methyl-2-(2-oxo-1-(piperidin-4-yl)-1,4-dihydroquinazolin-3(2H)-yl)acetamide
• CAS: 1201914-23-9
• 化学式: C₁₆H₂₂N₄O₂
• 分子量: 302.376
• InChiKey: HPZSJIPSBWMUCC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.93
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  64.68
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4-异丙基环己酮 、 N-methyl-2-(2-oxo-1-(piperidin-4-yl)-1,4-dihydroquinazolin-3(2H)-yl)acetamide 在 titanium(IV) isopropylate 、 三乙酰氧基硼氢化钠 作用下， 以 乙醇 为溶剂， 反应 0.08h， 生成 2-(1-(1-(4-isopropylcyclohexyl)piperidin-4-yl)-2-oxo-1,2-dihydroquinazolin-3(4H)-yl)-N-methylacetamide
  参考文献：
  名称：

  Rapid access towards follow-up NOP receptor agonists using a knowledge based approach

  摘要：

  A knowledge based approach has been adopted to identify novel NOP receptor agonists with simplified hydrophobes. Substitution of the benzimidazol-2-one piperidine motif with a range of hydrophobic groups and pharmacophore guided bio-isosteric replacement of the benzimidazol-2-one moiety was explored. Compound 51 was found to be a high affinity, potent NOP receptor agonist with reduced affinity for the hERG channel. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.028
• 作为产物：
  描述：

  C₂₃H₂₈N₄O₂ 在 盐酸 、 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 、 水 为溶剂， 生成 N-methyl-2-(2-oxo-1-(piperidin-4-yl)-1,4-dihydroquinazolin-3(2H)-yl)acetamide
  参考文献：
  名称：

  Rapid access towards follow-up NOP receptor agonists using a knowledge based approach

  摘要：

  A knowledge based approach has been adopted to identify novel NOP receptor agonists with simplified hydrophobes. Substitution of the benzimidazol-2-one piperidine motif with a range of hydrophobic groups and pharmacophore guided bio-isosteric replacement of the benzimidazol-2-one moiety was explored. Compound 51 was found to be a high affinity, potent NOP receptor agonist with reduced affinity for the hERG channel. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.028