2-[4-benzyl-2-(butoxymethyl)piperazin-1-yl]-6-nitroquinoline | 936553-22-9

• 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: 2-[4-benzyl-2-(butoxymethyl)piperazin-1-yl]-6-nitroquinoline
• CAS: 936553-22-9
• 化学式: C₂₅H₃₀N₄O₃
• 分子量: 434.538
• InChiKey: QFKAUDSUDBXTTC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.65
• 重原子数：
  32.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  71.74
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2-[4-benzyl-2-(butoxymethyl)piperazin-1-yl]-6-nitroquinoline 以 甲醇 、 1,2-二氯乙烷 为溶剂， 反应 3.0h， 生成 2-[(2-Butoxymethyl)piperazin-1-yl]-6-nitroquinoline
  参考文献：
  名称：

  Syntheses and binding affinities of 6-nitroquipazine analogues for serotonin transporter. Part 5: 2′-Substituted 6-nitroquipazines

  摘要：

  Five C2'-substituted 6-nitroquipazine (6-NQ) derivatives were prepared and evaluated in terms of their biological abilities (K) to displace [3 H]citalopram binding to serotonin transporter. The relationship between their structure and biological activities revealed that shorter alkyl groups tend to possess higher binding affinity. Both compounds 12a and 12c were found to have the equally highest binding affinity (K-i = 0.43 +/- 0.02 nM). (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.03.001
• 作为产物：
  描述：

  1-苯基-3-羟甲基哌嗪 在 硫酸 、 三溴化硼 、 sodium hydride 、 potassium carbonate 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基乙酰胺 为溶剂， 反应 28.0h， 生成 2-[4-benzyl-2-(butoxymethyl)piperazin-1-yl]-6-nitroquinoline
  参考文献：
  名称：

  Syntheses and binding affinities of 6-nitroquipazine analogues for serotonin transporter. Part 5: 2′-Substituted 6-nitroquipazines

  摘要：

  Five C2'-substituted 6-nitroquipazine (6-NQ) derivatives were prepared and evaluated in terms of their biological abilities (K) to displace [3 H]citalopram binding to serotonin transporter. The relationship between their structure and biological activities revealed that shorter alkyl groups tend to possess higher binding affinity. Both compounds 12a and 12c were found to have the equally highest binding affinity (K-i = 0.43 +/- 0.02 nM). (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.03.001