2-{[4-Fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide | 891832-11-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-{[4-Fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
• 英文别名: 2-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methoxy]benzamide
• CAS: 891832-11-4
• 化学式: C₁₉H₂₀FN₃O₃
• 分子量: 357.385
• InChiKey: LQJGGVQDEYJUQW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  84.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  环戊基甲酰氯 、 2-{[4-Fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 2-({3-[(4-Cyclopentanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methoxy)benzamide
  参考文献：
  名称：

  Novel alkoxybenzamide inhibitors of poly(ADP-ribose) polymerase

  摘要：

  We have previously described poly(ADP-ribose) polymerase-1 (PARP-1) inhibitors based on a substituted benzyl-phthalazinone scaffold. As an alternative chemical template, a novel series of alkoxybenzamides were developed with restricted conformation through intramolecular hydrogen bond formation; the compounds exhibit low nM enzyme and cellular activity as PARP-1 inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.025
• 作为产物：
  描述：

  Tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 生成 2-{[4-Fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
  参考文献：
  名称：

  Novel alkoxybenzamide inhibitors of poly(ADP-ribose) polymerase

  摘要：

  We have previously described poly(ADP-ribose) polymerase-1 (PARP-1) inhibitors based on a substituted benzyl-phthalazinone scaffold. As an alternative chemical template, a novel series of alkoxybenzamides were developed with restricted conformation through intramolecular hydrogen bond formation; the compounds exhibit low nM enzyme and cellular activity as PARP-1 inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.025