2-(1-(1-(4-isopropylcyclohexyl)piperidin-4-yl)-2-oxo-1,2-dihydroquinazolin-3(4H)-yl)-N-methylacetamide | 1201914-01-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 2-(1-(1-(4-isopropylcyclohexyl)piperidin-4-yl)-2-oxo-1,2-dihydroquinazolin-3(4H)-yl)-N-methylacetamide
• 英文别名: N-methyl-2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-quinazolin-3-yl]acetamide
• CAS: 1201914-01-3
• 化学式: C₂₅H₃₈N₄O₂
• 分子量: 426.602
• InChiKey: VAFKCMXVSAMWJK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  55.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  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

文献信息

• Rapid access towards follow-up NOP receptor agonists using a knowledge based approach
  作者：Ronald Palin、John K. Clark、Louise Evans、Helen Feilden、Dan Fletcher、Niall M. Hamilton、Andrea K. Houghton、Philip S. Jones、Duncan McArthur、Brian Montgomery、Paul D. Ratcliffe、Alasdair R.C. Smith、Aaron Sutherland、Mark A. Weston、Grant Wishart

  DOI：10.1016/j.bmcl.2009.09.028

  日期：2009.11

  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.