(E)-(1-(3-(3,4-dichlorophenyl)acryloyl)piperidin-4-yl)methyl methanesulfonate | 958668-36-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: (E)-(1-(3-(3,4-dichlorophenyl)acryloyl)piperidin-4-yl)methyl methanesulfonate
• CAS: 958668-36-5
• 化学式: C₁₆H₁₉Cl₂NO₄S
• 分子量: 392.303
• InChiKey: XFUXANURZVDSIS-HWKANZROSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.22
• 重原子数：
  24.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  63.68
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (E)-(1-(3-(3,4-dichlorophenyl)acryloyl)piperidin-4-yl)methyl methanesulfonate 、 4-(4-甲基苯基)哌啶 在 三乙胺 作用下， 以 乙腈 为溶剂， 生成 (E)-3-(3,4-dichlorophenyl)-1-(4-((4-p-tolylpiperidin-1-yl)methyl)piperidin-1-yl)prop-2-en-1-one
  参考文献：
  名称：

  Synthesis and biological evaluation of phenyl piperidine derivatives as CCR2 antagonists

  摘要：

  A series of phenyl piperidine derivatives possessing potent and selective CCR2 antagonist activity is reported. Structure activity relationship (SAR) studies have established that incorporation of a second ring system adjacent to the aryl piperidine plays an important role in determining the CCR2 potency. Both a second piperidine ring and a 1,3-substituted cyclopentylamine have been probed as linkers. For the cyclopentylamine series, the IS,3R-configuration exhibits much higher affinity for hCCR2 than the 1R,3S-configuration. Compound 3g shows good selectivity over CCR 1, CCR3, 5-HT and has an excellent P450 profile. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.07.065
• 作为产物：
  描述：

  4-哌啶甲醇 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (E)-(1-(3-(3,4-dichlorophenyl)acryloyl)piperidin-4-yl)methyl methanesulfonate
  参考文献：
  名称：

  Synthesis and biological evaluation of phenyl piperidine derivatives as CCR2 antagonists

  摘要：

  A series of phenyl piperidine derivatives possessing potent and selective CCR2 antagonist activity is reported. Structure activity relationship (SAR) studies have established that incorporation of a second ring system adjacent to the aryl piperidine plays an important role in determining the CCR2 potency. Both a second piperidine ring and a 1,3-substituted cyclopentylamine have been probed as linkers. For the cyclopentylamine series, the IS,3R-configuration exhibits much higher affinity for hCCR2 than the 1R,3S-configuration. Compound 3g shows good selectivity over CCR 1, CCR3, 5-HT and has an excellent P450 profile. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.07.065