| 357425-98-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• CAS: 357425-98-0
• 化学式: C₁₆H₁₃F₃N₂O
• 分子量: 306.287
• InChiKey: LUUWVEAAJDPSDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.21
• 重原子数：
  22.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  33.2
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 sodium carbonate 作用下， 以 甲醇 为溶剂， 生成 5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2(11),3,5,7,9-pentaene
  参考文献：
  名称：

  3,5-Bicyclic aryl piperidines: A novel class of α4β2 neuronal nicotinic receptor partial agonists for smoking cessation

  摘要：

  3,5-Bicyclic aryl piperidines are a new class of high-affinity alpha 4 beta 2 nicotinic receptor agents. We have sought nicotinic receptor partial agonists of the alpha 4 beta 2 nicotinic acetylcholine receptor for smoking cessation, and a number of compounds fulfill potency, selectivity, and efficacy requirements in vitro. In vivo, selected agents demonstrate potent partial agonist efficacy on the mesolimbic doparnine system, a key measure of therapeutic potential for smoking cessation. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.035
• 作为产物：
  描述：

  伐尼克兰杂质 、 丙烯醛 在 三氯化铁 、 zinc(II) chloride 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  3,5-Bicyclic aryl piperidines: A novel class of α4β2 neuronal nicotinic receptor partial agonists for smoking cessation

  摘要：

  3,5-Bicyclic aryl piperidines are a new class of high-affinity alpha 4 beta 2 nicotinic receptor agents. We have sought nicotinic receptor partial agonists of the alpha 4 beta 2 nicotinic acetylcholine receptor for smoking cessation, and a number of compounds fulfill potency, selectivity, and efficacy requirements in vitro. In vivo, selected agents demonstrate potent partial agonist efficacy on the mesolimbic doparnine system, a key measure of therapeutic potential for smoking cessation. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.035