3-(2-chloro-6-fluorophenyl)-5-(1-methyl-2-(piperidin-4-yl)-1H-imidazol-5-yl)isoxazole | 1076224-08-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(2-chloro-6-fluorophenyl)-5-(1-methyl-2-(piperidin-4-yl)-1H-imidazol-5-yl)isoxazole
• 英文别名: 3-(2-chloro-6-fluorophenyl)-5-(3-methyl-2-piperidin-4-ylimidazol-4-yl)-1,2-oxazole
• CAS: 1076224-08-2
• 化学式: C₁₈H₁₈ClFN₄O
• 分子量: 360.819
• InChiKey: GIPQOUBHCGMGFM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  55.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 生成 3-(2-chloro-6-fluorophenyl)-5-(1-methyl-2-(piperidin-4-yl)-1H-imidazol-5-yl)isoxazole
  参考文献：
  名称：

  Discovery and optimization of substituted piperidines as potent, selective, CNS-penetrant α4β2 nicotinic acetylcholine receptor potentiators

  摘要：

  The discovery of a series of small molecule alpha 4 beta 2 nAChR potentiators is reported. The structure-activity relationship leads to potent compounds selective against nAChRs including alpha 3 beta 2 and alpha 3 beta 4 and optimized for CNS penetrance. Compounds increased currents through recombinant alpha 4 beta 2 nAChRs, yet did not compete for binding with the orthosteric ligand cytisine. High potency and efficacy on the rat channel combined with good PK properties will allow testing of the a4b2 potentiator mechanism in animal models of disease. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.080