N,N'-bis[(E)-2-acetyl-3-(2-nitrophenyl)-2-propenyl]-1,4-piperazine | 1310011-09-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: N,N'-bis[(E)-2-acetyl-3-(2-nitrophenyl)-2-propenyl]-1,4-piperazine
• 英文别名: (E)-4-(2-nitrophenyl)-3-[[4-[(2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutyl]piperazin-1-yl]methyl]but-3-en-2-one
• CAS: 1310011-09-6
• 化学式: C₂₆H₂₈N₄O₆
• 分子量: 492.532
• InChiKey: BSFLGSDPTOHVNL-DFEHQXHXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  132
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-[hydroxy-(2-nitrophenyl)methyl]but-3-en-2-one 在 盐酸 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 120.0h， 生成 N,N'-bis[(E)-2-acetyl-3-(2-nitrophenyl)-2-propenyl]-1,4-piperazine
  参考文献：
  名称：

  Baylis–Hillman-derived N,N′-disubstituted piperazines: structural and preliminary computational studies

  摘要：

  Exploratory studies towards the preparation of potential HIV-1 protease and integrase inhibitors have led to the synthesis of Baylis-Hillman-derived N,N'-disubstituted piperazines. X-ray crystallographic, computer modelling and NMR techniques have been used to elucidate questions concerning configurational preferences, reaction pathways and the apparent difference in susceptibility towards aza-Michael reactions exhibited by methyl acrylate and methyl vinyl ketone (MVK) derived Baylis-Hillman substrates. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.03.133

文献信息

• Baylis–Hillman-derived N,N′-disubstituted piperazines: structural and preliminary computational studies
  作者：Kenudi C. Idahosa、Yi-Chen Lee、Dubekile Nyoni、Perry T. Kaye、Mino R. Caira

  DOI：10.1016/j.tetlet.2011.03.133

  日期：2011.6

  Exploratory studies towards the preparation of potential HIV-1 protease and integrase inhibitors have led to the synthesis of Baylis-Hillman-derived N,N'-disubstituted piperazines. X-ray crystallographic, computer modelling and NMR techniques have been used to elucidate questions concerning configurational preferences, reaction pathways and the apparent difference in susceptibility towards aza-Michael reactions exhibited by methyl acrylate and methyl vinyl ketone (MVK) derived Baylis-Hillman substrates. (C) 2011 Elsevier Ltd. All rights reserved.