4-Oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid | 1203711-80-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 4-Oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
• CAS: 1203711-80-1
• 化学式: C₁₈H₁₂F₃NO₃
• 分子量: 347.293
• InChiKey: VORNGWDMBJSGCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  57.6
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  ethyl 1,4-dihydro-4-oxo-1-(4-trifluoromethylbenzyl)-3-quinolinecarboxylate 在 lithium hydroxide 作用下， 生成 4-Oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
  参考文献：
  名称：

  Parallel synthesis of N-biaryl quinolone carboxylic acids as selective M1 positive allosteric modulators

  摘要：

  An iterative analog library synthesis approach was employed in the exploration of a quinolone carboxylic acid series of selective M-1 positive allosteric modulators, and strategies for improving potency and plasma free fraction were identified. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.100

文献信息

• Parallel synthesis of N-biaryl quinolone carboxylic acids as selective M1 positive allosteric modulators
  作者：Feng V. Yang、William D. Shipe、Jaime L. Bunda、M. Brad Nolt、David D. Wisnoski、Zhijian Zhao、James C. Barrow、William J. Ray、Lei Ma、Marion Wittmann、Matthew A. Seager、Kenneth A. Koeplinger、George D. Hartman、Craig W. Lindsley

  DOI：10.1016/j.bmcl.2009.11.100

  日期：2010.1

  An iterative analog library synthesis approach was employed in the exploration of a quinolone carboxylic acid series of selective M-1 positive allosteric modulators, and strategies for improving potency and plasma free fraction were identified. (C) 2009 Elsevier Ltd. All rights reserved.