di-tert-butyl 2-{[(2,6-dimethylphenyl)amino]carbonyl}piperazine-1,4-dicarboxylate | 1093345-77-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: di-tert-butyl 2-{[(2,6-dimethylphenyl)amino]carbonyl}piperazine-1,4-dicarboxylate
• 英文别名: Ditert-butyl 2-[(2,6-dimethylphenyl)carbamoyl]piperazine-1,4-dicarboxylate
• CAS: 1093345-77-7
• 化学式: C₂₃H₃₅N₃O₅
• 分子量: 433.548
• InChiKey: DMOCGYAJJAQJOX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  88.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  di-tert-butyl 2-{[(2,6-dimethylphenyl)amino]carbonyl}piperazine-1,4-dicarboxylate 在 氢溴酸 作用下， 反应 3.0h， 以45%的产率得到N-(2,6-dimethylphenyl)piperazine-2-carboxamide
  参考文献：
  名称：

  Constrained analogues of tocainide as potent skeletal muscle sodium channel blockers towards the development of antimyotonic agents

  摘要：

  1-Benzyl-N-(2,6-dimethylphenyl)piperidine-3-carboxamide and 4-benzyl-N-(2,6-dimethylphenyl)piperazine-2-carboxamide, two conformationally restricted analogues of tocainide, were designed and synthesized as voltage-gated skeletal muscle sodium channel blockers. They showed, with respect to tocainide, a marked increase in both potency and use-dependent block. (C) 2008 Published by Elsevier Masson SAS.

  DOI：

  10.1016/j.ejmech.2008.01.023
• 作为产物：
  描述：

  2,6-二甲基苯胺 、 1,4-双(N-Boc)哌嗪-2-甲酸 在 2-isobutoxy-1-isobutoxycarbonyl-1,2-dihydroquinoline 、 三乙胺 作用下， 以 氯仿 为溶剂， 反应 6.0h， 以51%的产率得到di-tert-butyl 2-{[(2,6-dimethylphenyl)amino]carbonyl}piperazine-1,4-dicarboxylate
  参考文献：
  名称：

  Constrained analogues of tocainide as potent skeletal muscle sodium channel blockers towards the development of antimyotonic agents

  摘要：

  1-Benzyl-N-(2,6-dimethylphenyl)piperidine-3-carboxamide and 4-benzyl-N-(2,6-dimethylphenyl)piperazine-2-carboxamide, two conformationally restricted analogues of tocainide, were designed and synthesized as voltage-gated skeletal muscle sodium channel blockers. They showed, with respect to tocainide, a marked increase in both potency and use-dependent block. (C) 2008 Published by Elsevier Masson SAS.

  DOI：

  10.1016/j.ejmech.2008.01.023