1-methyl-3-{4-[4-(2-methyl-benzoylamino)-naphthalen-1-sulfonylamino]-piperidine-1-carbonyl}-3H-imidazol-1-ium iodide

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 1-methyl-3-{4-[4-(2-methyl-benzoylamino)-naphthalen-1-sulfonylamino]-piperidine-1-carbonyl}-3H-imidazol-1-ium iodide
• 英文别名: 2-methyl-N-[4-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide;iodide
• 化学式: C₂₈H₃₀N₅O₄S*I
• 分子量: 659.548
• InChiKey: NKFOPORRZGYVAM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.44
• 重原子数：
  39
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.25
• 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：

  N-(3-氨丙基)吗啉 、 1-methyl-3-{4-[4-(2-methyl-benzoylamino)-naphthalen-1-sulfonylamino]-piperidine-1-carbonyl}-3H-imidazol-1-ium iodide 在 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 4-[4-(2-methyl-benzoylamino)-naphthalene-1-sulfonylamino]piperidine-1-carboxylic acid (3-morpholin-4-yl-propyl)-amide
  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：

  N-{4-[1-(imidazole-1-carbonyl)piperidin-4-ylsulfamoyl]-naphthalen-1-yl}-2-methyl-benzamide 、 碘甲烷 以 乙腈 为溶剂， 反应 17.0h， 生成 1-methyl-3-{4-[4-(2-methyl-benzoylamino)-naphthalen-1-sulfonylamino]-piperidine-1-carbonyl}-3H-imidazol-1-ium iodide
  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