cis-1-(4-tert-butylcyclohexyl)-4-(4-fluorophenyl)-4-piperidinecarbonitrile | 1011484-57-3

• 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: cis-1-(4-tert-butylcyclohexyl)-4-(4-fluorophenyl)-4-piperidinecarbonitrile
• CAS: 1011484-57-3
• 化学式: C₂₂H₃₁FN₂
• 分子量: 342.5
• InChiKey: XADLUPBQYBEXNR-MSEWRSJXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.29
• 重原子数：
  25.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  27.03
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  cis-1-(4-tert-butylcyclohexyl)-4-(4-fluorophenyl)-4-piperidinecarbonitrile 在 硫酸 作用下， 以 水 为溶剂， 反应 2.0h， 以42%的产率得到cis-1-(4-tert-butylcyclohexyl)-4-(4-fluorophenyl)-4-piperidinecarboxamide
  参考文献：
  名称：

  Synthesis and Pharmacological Evaluation of 1,2-Dihydrospiro[isoquinoline-4(3H),4′-piperidin]-3-ones as Nociceptin Receptor Agonists

  摘要：

  Some synthesized 1,2-dihydrospiro[isoquinoline-4(3H),4'-piperidin]-3-ones were evaluated as ligands for nociceptin receptor (NOP receptor). Their affinity was established by binding studies, and efficacy was investigated by GTP binding experiments. Selectivity toward DOP, KOP, and MOP receptors was assessed, and structural requirements affecting affinity and selectivity were remarked. Most notably, compound 6d displayed nanomolar NOP receptor affinity and showed more than 800-fold selectivity. The new structures exerted full or partial agonistic activity.

  DOI：

  10.1021/jm7009606
• 作为产物：
  描述：

  4-叔丁基环己酮 、 4-(4-fluorophenyl)piperidine-4-carbonitrile 在 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 1,2-二氯乙烷 为溶剂， 以80%的产率得到cis-1-(4-tert-butylcyclohexyl)-4-(4-fluorophenyl)-4-piperidinecarbonitrile
  参考文献：
  名称：

  Synthesis and Pharmacological Evaluation of 1,2-Dihydrospiro[isoquinoline-4(3H),4′-piperidin]-3-ones as Nociceptin Receptor Agonists

  摘要：

  Some synthesized 1,2-dihydrospiro[isoquinoline-4(3H),4'-piperidin]-3-ones were evaluated as ligands for nociceptin receptor (NOP receptor). Their affinity was established by binding studies, and efficacy was investigated by GTP binding experiments. Selectivity toward DOP, KOP, and MOP receptors was assessed, and structural requirements affecting affinity and selectivity were remarked. Most notably, compound 6d displayed nanomolar NOP receptor affinity and showed more than 800-fold selectivity. The new structures exerted full or partial agonistic activity.

  DOI：

  10.1021/jm7009606