2-(piperazin-1-yl)-6-(trifluoromethyl)nicotinonitrile | 1058161-63-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 2-(piperazin-1-yl)-6-(trifluoromethyl)nicotinonitrile
• 英文别名: 2-Piperazin-1-yl-6-(trifluoromethyl)pyridine-3-carbonitrile
• CAS: 1058161-63-9
• 化学式: C₁₁H₁₁F₃N₄
• 分子量: 256.23
• InChiKey: OWODNDXSPUQPIC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  52
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-(piperazin-1-yl)-6-(trifluoromethyl)nicotinonitrile 、 异氰酸苯酯 以 二氯甲烷 为溶剂， 反应 22.0h， 以33 mg的产率得到4-(3-cyano-6-(trifluoromethyl)pyridin-2-yl)-N-phenylpiperazine-1-carboxamide
  参考文献：
  名称：

  A novel series of piperazinyl-pyridine ureas as antagonists of the purinergic P2Y12 receptor

  摘要：

  A novel series of P2Y(12) antagonists for development of drugs within the antiplatelet area is presented. The synthesis of the piperazinyl-pyridine urea derivatives and their structure-activity relationships (SAR) are described. Several compounds showed P2Y(12) antagonistic activities in the sub-micromolar range. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.03.088
• 作为产物：
  描述：

  哌嗪 、 2-氯-6-三氟甲基烟腈 在 三乙胺 作用下， 以 乙醇 、 水 为溶剂， 反应 0.33h， 生成 2-(piperazin-1-yl)-6-(trifluoromethyl)nicotinonitrile
  参考文献：
  名称：

  A novel series of piperazinyl-pyridine ureas as antagonists of the purinergic P2Y12 receptor

  摘要：

  A novel series of P2Y(12) antagonists for development of drugs within the antiplatelet area is presented. The synthesis of the piperazinyl-pyridine urea derivatives and their structure-activity relationships (SAR) are described. Several compounds showed P2Y(12) antagonistic activities in the sub-micromolar range. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.03.088