| 1564315-38-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• CAS: 1564315-38-3
• 化学式: C₁₉H₂₇N₃O₅
• 分子量: 377.44
• InChiKey: JQOIGRPAWWOQCK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.45
• 重原子数：
  27.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  100.46
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  [1-[(3,4-Dimethoxyphenyl)methyl]piperidin-4-yl]methanamine 、 2-(羟亚氨基)乙酰乙酸乙酯 生成
  参考文献：
  名称：

  Design, synthesis, and characterization of novel, nonquaternary reactivators of GF-inhibited human acetylcholinesterase

  摘要：

  The goal of this research was to identify structurally novel, non-quaternarypyridinium reactivators of GF (cyclosarin)-inhibited hAChE that possess the capacity to mediate in vitro reactivation of GF-inhibited human acetylcholinesterase (hAChE). New compounds were designed, synthesized and assessed in GFinhibited hAChE assays. Structure activity relationships for AChE binding and reactivation of GF-inhibited hAChE were developed. Lead compounds from two different chemical series, represented by compounds 17 and 38, displayed proficient in vitro reactivation of GF- inhibited hAChE, while also possessing low inhibition of native enzyme. (c) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.02.049