3-bromopropyl 4-(1-(2-methylbenzamido)naphthalene-4-sulfonamido)piperidine-1-carboxylate | 1026928-71-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 3-bromopropyl 4-(1-(2-methylbenzamido)naphthalene-4-sulfonamido)piperidine-1-carboxylate
• 英文别名: 3-Bromopropyl 4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
• CAS: 1026928-71-1
• 化学式: C₂₇H₃₀BrN₃O₅S
• 分子量: 588.522
• InChiKey: KVVBSOPDXXGZSW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  37
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  113
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-bromopropyl 4-(1-(2-methylbenzamido)naphthalene-4-sulfonamido)piperidine-1-carboxylate 、 二乙胺 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 生成 3-(Diethylamino)propyl 4-[({4-[(2-methylbenzoyl)amino]-1-naphthyl}sulfonyl)amino]piperidine-1-carboxylate
  参考文献：
  名称：

  Design, Synthesis, and Evaluation of Naphthalene-Sulfonamide Antagonists of Human CCR8

  摘要：

  The design, synthesis, and structure-activity relationship development of naphthalene-derived human CCR8 antagonists is described. In vitro binding assay results of these investigations are reported, critical interactions of the antagonists with CCR8 are defined, and preliminary physicochemical and pharmacokinetic data for the naphthalene scaffold are presented.

  DOI：

  10.1021/jm061118e
• 作为产物：
  描述：

  2-methyl-N-{4-[(piperidin-4-ylamino)sulfonyl]-1-naphthyl}benzamide hydrochloride 、 3-bromopropyl chloroformate 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 3-bromopropyl 4-(1-(2-methylbenzamido)naphthalene-4-sulfonamido)piperidine-1-carboxylate
  参考文献：
  名称：

  Design, Synthesis, and Evaluation of Naphthalene-Sulfonamide Antagonists of Human CCR8

  摘要：

  The design, synthesis, and structure-activity relationship development of naphthalene-derived human CCR8 antagonists is described. In vitro binding assay results of these investigations are reported, critical interactions of the antagonists with CCR8 are defined, and preliminary physicochemical and pharmacokinetic data for the naphthalene scaffold are presented.

  DOI：

  10.1021/jm061118e