3-benzyl-1H-quinoline-2,4-dione | 146764-88-7

• 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: 3-benzyl-1H-quinoline-2,4-dione
• 英文别名: 3-Benzylquinoline-2,4(1H,3H)-dione
• CAS: 146764-88-7
• 化学式: C₁₆H₁₃NO₂
• 分子量: 251.285
• InChiKey: QLRQBHGWLRZFJF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  46.2
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-benzyl-1H-quinoline-2,4-dione 在 硫酸 、 硝酸 、 三氯氧磷 作用下， 以 四氢呋喃 为溶剂， 反应 8.0h， 生成 4-chloro-6-nitro-3-[(4-nitrophenyl)methyl]-2-piperazin-1-ylquinoline
  参考文献：
  名称：

  Syntheses and binding affinities of 6-nitroquipazine analogues for serotonin transporter. Part 4: 3-Alkyl-4-halo-6-nitroquipazines

  摘要：

  On the basis of the structure activity relationship (SAR) of 4-chloro-6-nitroquipazine (K-i = 0.03 nM) and 3-fluoropropyl-6-nitroquipazine (K-i = 0.32 nM), 3-alkyl-4-halo-6-nitroquipazines were synthesized and tested for their potential abilities in vitro to displace [H-3]citalopram binding to the rat cortical membranes. Binding affinities of 3h and 4d were K-i = 2.70 +/- 0.32 and 2.23 +/- 0.46 nM. respectively. The syntheses of 3-alkyl-4-halo-6-nitroquipazine. their in vitro binding affinitics. and the SAR of C3, C4 position in 6-nitroquipazine are described. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.05.031
• 作为产物：
  描述：

  苄基丙二酸二乙酯 在 吡啶 、 三氯化铝 作用下， 以 氯苯 、 甲苯 为溶剂， 反应 20.0h， 生成 3-benzyl-1H-quinoline-2,4-dione
  参考文献：
  名称：

  Syntheses and binding affinities of 6-nitroquipazine analogues for serotonin transporter. Part 4: 3-Alkyl-4-halo-6-nitroquipazines

  摘要：

  On the basis of the structure activity relationship (SAR) of 4-chloro-6-nitroquipazine (K-i = 0.03 nM) and 3-fluoropropyl-6-nitroquipazine (K-i = 0.32 nM), 3-alkyl-4-halo-6-nitroquipazines were synthesized and tested for their potential abilities in vitro to displace [H-3]citalopram binding to the rat cortical membranes. Binding affinities of 3h and 4d were K-i = 2.70 +/- 0.32 and 2.23 +/- 0.46 nM. respectively. The syntheses of 3-alkyl-4-halo-6-nitroquipazine. their in vitro binding affinitics. and the SAR of C3, C4 position in 6-nitroquipazine are described. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.05.031