(l)-1-ethoxycarbonyl-3-(4-(4-(4-phenylpiperazin-1-yl)butyl)phenylmethyl)thiourea | 330200-21-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: (l)-1-ethoxycarbonyl-3-(4-(4-(4-phenylpiperazin-1-yl)butyl)phenylmethyl)thiourea
• 英文别名: 1-ethoxycarbonyl-3-(4-(4-(4-phenylpiperazin-1-yl)butyl)phenylmethyl)thiourea；ethyl N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methylcarbamothioyl]carbamate
• CAS: 330200-21-0
• 化学式: C₂₅H₃₄N₄O₂S
• 分子量: 454.637
• InChiKey: QTDLGXQAKXJZQE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  32
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  88.9
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (l)-1-ethoxycarbonyl-3-(4-(4-(4-phenylpiperazin-1-yl)butyl)phenylmethyl)thiourea 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 {4-[4-(4-Phenyl-piperazin-1-yl)-butyl]-benzyl}-thiourea
  参考文献：
  名称：

  Novel phenylpiperazine derivatives as dual cytokine regulators with TNF-α suppressing and IL-10 augmenting activity

  摘要：

  Phenylpiperazine derivatives were synthesized as dual cytokine regulators with TNF-alpha suppressing and IL-10 augmenting activity. Lead optimization led to compound 5k having the potent regulatory activity and demonstrating remarkable protective effects against the lethal challenge of LPS in mice, suggesting that 5k would be a promising drug candidate for the treatment of TNF-alpha associated diseases including septic shock. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00128-1
• 作为产物：
  描述：

  N-[4-(4-Chloro-butyryl)-benzyl]-acetamide 在 盐酸 、 三乙基硅烷 、 potassium carbonate 、 三氟乙酸 作用下， 以 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 生成 (l)-1-ethoxycarbonyl-3-(4-(4-(4-phenylpiperazin-1-yl)butyl)phenylmethyl)thiourea
  参考文献：
  名称：

  Novel phenylpiperazine derivatives as dual cytokine regulators with TNF-α suppressing and IL-10 augmenting activity

  摘要：

  Phenylpiperazine derivatives were synthesized as dual cytokine regulators with TNF-alpha suppressing and IL-10 augmenting activity. Lead optimization led to compound 5k having the potent regulatory activity and demonstrating remarkable protective effects against the lethal challenge of LPS in mice, suggesting that 5k would be a promising drug candidate for the treatment of TNF-alpha associated diseases including septic shock. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00128-1