1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]cyclohexyl]methyl]methanamine | 1426121-75-6

• 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: 1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]cyclohexyl]methyl]methanamine
• 英文别名: N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]cyclohexyl]methanamine
• CAS: 1426121-75-6
• 化学式: C₃₂H₅₀N₆
• 分子量: 518.789
• InChiKey: IZXAKKTYTPGTIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  38
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  37
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]cyclohexyl]methyl]methanamine 在 盐酸 作用下， 以 氯仿 为溶剂， 反应 0.5h， 生成 N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]cyclohexyl]methanamine;hydrochloride
  参考文献：
  名称：

  Antimycobacterial activity evaluation, time-kill kinetic and 3D-QSAR study of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives

  摘要：

  A series of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives were synthesized and evaluated for their antitubercular activity. Some of the compounds exhibited potent activity against Mycobacterium tuberculosis H37Rv. One of the compound having t-butyl at para position of the benzene ring showed excellent activity even better than the standard drug ethambutol with MIC value 1.1 +/- 0.2 mu M. The time-kill kinetics study of two most active compounds showed rapid killing of the M. tuberculosis within 4 days. Additionally atom-based quantitative structure-activity relationship (QSAR) model was developed that gave a statistically satisfying result (R-2) = 0.92, Q(2) = 0.75, Pearson-R = 0.96 and effectively predicts the anti-tuberculosis activity of training and test set compounds. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.083
• 作为产物：
  描述：

  4-(4-甲基哌嗪)苯甲醛 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 生成 1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[[3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]cyclohexyl]methyl]methanamine
  参考文献：
  名称：

  Antimycobacterial activity evaluation, time-kill kinetic and 3D-QSAR study of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives

  摘要：

  A series of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives were synthesized and evaluated for their antitubercular activity. Some of the compounds exhibited potent activity against Mycobacterium tuberculosis H37Rv. One of the compound having t-butyl at para position of the benzene ring showed excellent activity even better than the standard drug ethambutol with MIC value 1.1 +/- 0.2 mu M. The time-kill kinetics study of two most active compounds showed rapid killing of the M. tuberculosis within 4 days. Additionally atom-based quantitative structure-activity relationship (QSAR) model was developed that gave a statistically satisfying result (R-2) = 0.92, Q(2) = 0.75, Pearson-R = 0.96 and effectively predicts the anti-tuberculosis activity of training and test set compounds. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.083

文献信息

• Antimycobacterial activity evaluation, time-kill kinetic and 3D-QSAR study of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives
  作者：Deepak Kumar、K. Kranthi Raj、MaiAnn Bailey、Torey Alling、Tanya Parish、Diwan S. Rawat

  DOI：10.1016/j.bmcl.2012.12.083

  日期：2013.3

  A series of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives were synthesized and evaluated for their antitubercular activity. Some of the compounds exhibited potent activity against Mycobacterium tuberculosis H37Rv. One of the compound having t-butyl at para position of the benzene ring showed excellent activity even better than the standard drug ethambutol with MIC value 1.1 +/- 0.2 mu M. The time-kill kinetics study of two most active compounds showed rapid killing of the M. tuberculosis within 4 days. Additionally atom-based quantitative structure-activity relationship (QSAR) model was developed that gave a statistically satisfying result (R-2) = 0.92, Q(2) = 0.75, Pearson-R = 0.96 and effectively predicts the anti-tuberculosis activity of training and test set compounds. (c) 2012 Elsevier Ltd. All rights reserved.