Ethyl 4-(1-(4-aminopyridin-2-yl)-4-phenylpiperidine-4-carbonyl)piperazine-1-carboxylate | 1146514-78-4

• 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: Ethyl 4-(1-(4-aminopyridin-2-yl)-4-phenylpiperidine-4-carbonyl)piperazine-1-carboxylate
• 英文别名: ethyl 4-[1-(4-aminopyridin-2-yl)-4-phenylpiperidine-4-carbonyl]piperazine-1-carboxylate
• CAS: 1146514-78-4
• 化学式: C₂₄H₃₁N₅O₃
• 分子量: 437.542
• InChiKey: RGSYANNBEVLWOT-UHFFFAOYSA-N

物化性质

• 沸点：
  688.2±55.0 °C(predicted)
• 密度：
  1.250±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  92
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N-哌嗪甲酸乙酯 、 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N-甲基吡咯烷酮 为溶剂， 生成 Ethyl 4-(1-(4-aminopyridin-2-yl)-4-phenylpiperidine-4-carbonyl)piperazine-1-carboxylate
  参考文献：
  名称：

  2,4-Diaminopyridine δ-opioid receptor agonists and their associated hERG pharmacology

  摘要：

  A number of libraries were produced to explore the potential of 2,4-diaminopyridine lead 1. The resulting diaminopyridines proved to be potent and selective delta-opioid receptor agonists. Several rounds of lead optimisation using library chemistry identified compound 17 which went on to show efficacy in an electromyography model of neuropathic pain. The structure-activity relationship of the series against the hERG ion channel proved to be a key selectivity hurdle for the series. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.106

文献信息

• 2,4-Diaminopyridine δ-opioid receptor agonists and their associated hERG pharmacology
  作者：Dafydd R. Owen、Margarita Rodriguez-Lens、Martin D. Corless、Steven M. Gaulier、Valerie A. Horne、Ross A. Kinloch、Graham N. Maw、David W. Pearce、Huw Rees、Tracy J. Ringer、Thomas Ryckmans、Blanda L.C. Stammen

  DOI：10.1016/j.bmcl.2009.01.106

  日期：2009.3

  A number of libraries were produced to explore the potential of 2,4-diaminopyridine lead 1. The resulting diaminopyridines proved to be potent and selective delta-opioid receptor agonists. Several rounds of lead optimisation using library chemistry identified compound 17 which went on to show efficacy in an electromyography model of neuropathic pain. The structure-activity relationship of the series against the hERG ion channel proved to be a key selectivity hurdle for the series. (C) 2009 Elsevier Ltd. All rights reserved.