1-[6-[[1-[(3,4-Dimethoxyphenyl)methyl]piperidin-4-yl]methoxy]pyridin-3-yl]-2-hydroxyiminoethanone | 1564315-24-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 1-[6-[[1-[(3,4-Dimethoxyphenyl)methyl]piperidin-4-yl]methoxy]pyridin-3-yl]-2-hydroxyiminoethanone
• 英文别名: 1-[6-[[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]methoxy]pyridin-3-yl]-2-hydroxyiminoethanone
• CAS: 1564315-24-7
• 化学式: C₂₂H₂₇N₃O₅
• 分子量: 413.473
• InChiKey: ACVBPNXTKRFTGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  30
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  93.5
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-哌啶甲醇 在 tris-(dibenzylideneacetone)dipalladium(0) 、 亚硝酸特丁酯 、 potassium tert-butylate 、 三乙酰氧基硼氢化钠 、 caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 以 二氯甲烷 为溶剂， 生成 1-[6-[[1-[(3,4-Dimethoxyphenyl)methyl]piperidin-4-yl]methoxy]pyridin-3-yl]-2-hydroxyiminoethanone
  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

文献信息

• Design, synthesis, and characterization of novel, nonquaternary reactivators of GF-inhibited human acetylcholinesterase
  作者：Stanton F. McHardy、Jonathan A. Bohmann、Michael R. Corbett、Bismarck Campos、Michael W. Tidwell、Paul Marty Thompson、Chris J. Bemben、Tony A. Menchaca、Tony E. Reeves、William R. Cantrell、William E. Bauta、Ambrosio Lopez、Donald M. Maxwell、Karen M. Brecht、Richard E. Sweeney、John McDonough

  DOI：10.1016/j.bmcl.2014.02.049

  日期：2014.4

  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.