1-methyl-4-oxo-6-(trifluoromethyl)-7-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-1,4-dihydroquinoline-3-carboxylic acid | 1134061-65-6

• 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: 1-methyl-4-oxo-6-(trifluoromethyl)-7-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-1,4-dihydroquinoline-3-carboxylic acid
• 英文别名: 1-Methyl-4-oxo-6-(trifluoromethyl)-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-3-carboxylic acid
• CAS: 1134061-65-6
• 化学式: C₂₃H₁₉F₆N₃O₃
• 分子量: 499.413
• InChiKey: XDFGBGCMHVEZDL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  35
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  64.1
• 氢给体数：
  1
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  ethyl 1-methyl-4-oxo-6-(trifluoromethyl)-7-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-1,4-dihydroquinoline-3-carboxylate 在 sodium hydroxide 、 水 、 盐酸 作用下， 以 水 为溶剂， 反应 2.0h， 以4%的产率得到1-methyl-4-oxo-6-(trifluoromethyl)-7-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-1,4-dihydroquinoline-3-carboxylic acid
  参考文献：
  名称：

  Studies on anti-HIV quinolones: New insights on the C-6 position

  摘要：

  The 6-desfluoroquinolones which have been developed by our group represent a promising class of compounds for the treatment of HIV infection since they act on transcriptional regulation, a crucial step in the replication cycle that has not been clinically exploited, yet. Focussing attention on the N-1 and C-6 positions, a novel series of quinolones has been synthesized. New SAR insights have been obtained, in particular, the hydroxyl group emerged as a suitable C-6 substituent when coupled with the appropriate arylpiperazine at the neighboring C-7 position. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.11.056

文献信息

• Studies on anti-HIV quinolones: New insights on the C-6 position
  作者：Serena Massari、Dirk Daelemans、Giuseppe Manfroni、Stefano Sabatini、Oriana Tabarrini、Christophe Pannecouque、Violetta Cecchetti

  DOI：10.1016/j.bmc.2008.11.056

  日期：2009.1

  The 6-desfluoroquinolones which have been developed by our group represent a promising class of compounds for the treatment of HIV infection since they act on transcriptional regulation, a crucial step in the replication cycle that has not been clinically exploited, yet. Focussing attention on the N-1 and C-6 positions, a novel series of quinolones has been synthesized. New SAR insights have been obtained, in particular, the hydroxyl group emerged as a suitable C-6 substituent when coupled with the appropriate arylpiperazine at the neighboring C-7 position. (C) 2008 Elsevier Ltd. All rights reserved.