4-(4-chloro-2-methoxyphenoxy)-N,6-dimethylnicotinamide | 1036334-76-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(4-chloro-2-methoxyphenoxy)-N,6-dimethylnicotinamide
• CAS: 1036334-76-5
• 化学式: C₁₅H₁₅ClN₂O₃
• 分子量: 306.749
• InChiKey: DOHOEQVXSOLFLO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  21.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  60.45
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-(4-chloro-2-methoxyphenoxy)-N,6-dimethylnicotinamide 在 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 为溶剂， 生成 1-[4-(4-chloro-2-methoxyphenoxy)-6-methylpyridin-3-yl]-N-methylmethanamine
  参考文献：
  名称：

  Pyridyl-phenyl ether monoamine reuptake inhibitors: Impact of lipophilicity on dual SNRI pharmacology and off-target promiscuity

  摘要：

  A novel series of pyridyl-phenyl ethers are disclosed, which possess dual 5-HT and NA reuptake pharmacology with good selectivity over dopamine reuptake inhibition. An analysis of the relationship between lipophilicity and pharmacology highlighted that potent dual SNRI activity was only achievable at c log P > 3.5. The series was found to possess significant polypharmacology issues, and we concluded that this off-target promiscuity was related to lipophilicity. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.082
• 作为产物：
  描述：

  4-Chloro-N,6-dimethylnicotinamide 、 4-氯-2-甲氧基苯酚 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-(4-chloro-2-methoxyphenoxy)-N,6-dimethylnicotinamide
  参考文献：
  名称：

  Pyridyl-phenyl ether monoamine reuptake inhibitors: Impact of lipophilicity on dual SNRI pharmacology and off-target promiscuity

  摘要：

  A novel series of pyridyl-phenyl ethers are disclosed, which possess dual 5-HT and NA reuptake pharmacology with good selectivity over dopamine reuptake inhibition. An analysis of the relationship between lipophilicity and pharmacology highlighted that potent dual SNRI activity was only achievable at c log P > 3.5. The series was found to possess significant polypharmacology issues, and we concluded that this off-target promiscuity was related to lipophilicity. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.082