2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)acetamide | 1016529-78-4

• 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: 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)acetamide
• CAS: 1016529-78-4
• 化学式: C₁₃H₁₈FN₃O
• mdl: MFCD09813740
• 分子量: 251.304
• InChiKey: RWENSQMWDWJUEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  44.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-氯甲基苯并咪唑 、 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)acetamide 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
  参考文献：
  名称：

  Synthesis and biological evaluation of 1,4-diazepane derivatives as T-type calcium channel blockers

  摘要：

  We have synthesized and biologically evaluated 1,4-diazepane derivatives as T-type calcium channel blockers. In this study, we discovered compound 4s, a potential T-type calcium channel blocker with good selectivity over hERG and N-type calcium channels. In addition, it exhibited favorable pharmacokinetic characteristics for further investigation of T-type calcium channel related diseases. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.084
• 作为产物：
  描述：

  高哌嗪 、 2-氯-4'-氟乙酰苯胺 以 二氯甲烷 为溶剂， 生成 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)acetamide
  参考文献：
  名称：

  Synthesis and biological evaluation of 1,4-diazepane derivatives as T-type calcium channel blockers

  摘要：

  We have synthesized and biologically evaluated 1,4-diazepane derivatives as T-type calcium channel blockers. In this study, we discovered compound 4s, a potential T-type calcium channel blocker with good selectivity over hERG and N-type calcium channels. In addition, it exhibited favorable pharmacokinetic characteristics for further investigation of T-type calcium channel related diseases. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.084