tert-butyl 4-[2-[(E)-tert-butylsulfinyliminomethyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate | 910300-18-4

• 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: tert-butyl 4-[2-[(E)-tert-butylsulfinyliminomethyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• CAS: 910300-18-4
• 化学式: C₂₁H₃₀F₃N₃O₃S
• 分子量: 461.549
• InChiKey: MXJNLDSKRYLPRF-AFUMVMLFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  81.4
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-[2-[(E)-tert-butylsulfinyliminomethyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate 在 三甲基铝 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 2-Methyl-propane-2-sulfinic acid [2-methyl-1-(2-piperazin-1-yl-5-trifluoromethyl-phenyl)-butyl]-amide
  参考文献：
  名称：

  Arylpropionylpiperazines as antagonists of the human melanocortin-4 receptor

  摘要：

  A series of 3-arylpropionylpiperazines were synthesized as antagonists of the melanocortin-4 receptor. Their potency was found to be increased by replacing the alpha-methyl substituent of the initial lead 11 with a larger s-Bu or i-Bu group. Further potency enhancement was observed when a glycine or beta-alanine was incorporated onto the benzylamine. Some compounds demonstrated good potency, moderate selectivity, and oral bioavailability. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.088
• 作为产物：
  描述：

  2-氟-5-(三氟甲基)苯甲醛 在 titanium(IV) tetraethanolate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 tert-butyl 4-[2-[(E)-tert-butylsulfinyliminomethyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
  参考文献：
  名称：

  Arylpropionylpiperazines as antagonists of the human melanocortin-4 receptor

  摘要：

  A series of 3-arylpropionylpiperazines were synthesized as antagonists of the melanocortin-4 receptor. Their potency was found to be increased by replacing the alpha-methyl substituent of the initial lead 11 with a larger s-Bu or i-Bu group. Further potency enhancement was observed when a glycine or beta-alanine was incorporated onto the benzylamine. Some compounds demonstrated good potency, moderate selectivity, and oral bioavailability. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.088