1-(1-((9-Acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)methyl)piperidin-4-yl)-3-(3-acetylphenyl)urea | 1006867-15-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(1-((9-Acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)methyl)piperidin-4-yl)-3-(3-acetylphenyl)urea
• 英文别名: 1-[1-[(9-acetyl-9-azabicyclo[3.3.1]non-2-en-3-yl)methyl]piperidin-4-yl]-3-(3-acetylphenyl)urea
• CAS: 1006867-15-7
• 化学式: C₂₅H₃₄N₄O₃
• 分子量: 438.57
• InChiKey: HUCOTUJSXRZDGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  81.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  、 乙酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 1-(1-((9-Acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)methyl)piperidin-4-yl)-3-(3-acetylphenyl)urea
  参考文献：
  名称：

  Development of CXCR3 antagonists. Part 3: Tropenyl and homotropenyl-piperidine urea derivatives

  摘要：

  The optimization of a series of 1-aryl-3-piperidinyl urea derivatives is described in which incorporation of tropenyl and homotropenyl moieties has led to significant improvements in activity and drug-like properties. Replacement of the central piperidine with an exo-tropanyl unit led to the identification of compound 15 which provides a combination of excellent potency against human and murine receptors, drug-like properties and pharmacokinetics, thus providing a valuable tool for the evaluation of CXCR3 antagonists in models of human disease. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.10.109

文献信息

• Development of CXCR3 antagonists. Part 3: Tropenyl and homotropenyl-piperidine urea derivatives
  作者：Robert J. Watson、Daniel R. Allen、Helen L. Birch、Gayle A. Chapman、Frances C. Galvin、Louise A. Jopling、Roland L. Knight、Dorica Meier、Kathryn Oliver、Johannes W.G. Meissner、David A. Owen、Elizabeth J. Thomas、Neil Tremayne、Sophie C. Williams

  DOI：10.1016/j.bmcl.2007.10.109

  日期：2008.1

  The optimization of a series of 1-aryl-3-piperidinyl urea derivatives is described in which incorporation of tropenyl and homotropenyl moieties has led to significant improvements in activity and drug-like properties. Replacement of the central piperidine with an exo-tropanyl unit led to the identification of compound 15 which provides a combination of excellent potency against human and murine receptors, drug-like properties and pharmacokinetics, thus providing a valuable tool for the evaluation of CXCR3 antagonists in models of human disease. (C) 2007 Elsevier Ltd. All rights reserved.