4-((4,4-dimethylcyclohexyl)oxy)-2,5-difluorobenzonitrile | 1224048-13-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-((4,4-dimethylcyclohexyl)oxy)-2,5-difluorobenzonitrile
• CAS: 1224048-13-8
• 化学式: C₁₅H₁₇F₂NO
• 分子量: 265.303
• InChiKey: QDDMVAOQGBOEIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.18
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  33.02
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 4-((4,4-dimethylcyclohexyl)oxy)-2,5-difluorobenzonitrile 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 以99%的产率得到4-((4,4-dimethylcyclohexyl)oxy)-5-fluoro-2-methoxybenzonitrile
  参考文献：
  名称：

  Orally active and brain permeable proline amides as highly selective 5HT2c agonists for the treatment of obesity

  摘要：

  Brain-penetrable proline amides were developed as 5HT2c agonists with more than 1000-fold binding selectivity against 5HT2b receptor. After medicinal chemistry optimization and SAR studies, orally active proline amides with robust efficacy in a rodent food intake inhibition model were uncovered. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.01.107
• 作为产物：
  描述：

  4,4-二甲基环己-1-醇 、 2,4,5-三氟苯腈 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 以65%的产率得到4-((4,4-dimethylcyclohexyl)oxy)-2,5-difluorobenzonitrile
  参考文献：
  名称：

  Orally active and brain permeable proline amides as highly selective 5HT2c agonists for the treatment of obesity

  摘要：

  Brain-penetrable proline amides were developed as 5HT2c agonists with more than 1000-fold binding selectivity against 5HT2b receptor. After medicinal chemistry optimization and SAR studies, orally active proline amides with robust efficacy in a rodent food intake inhibition model were uncovered. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.01.107