N-[(1-{[4-(methylsulfamoyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 670816
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(c1ccc(CN2CC(CNC(=O)C)CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C16H25N3O3S/c1-13(20)18-10-15-4-3-9-19(12-15)11-14-5-7-16(8-6-14)23(21,22)17-2/h5-8,15,17H,3-4,9-12H2,1-2H3,(H,18,20)
• InChIKey: VAFKSCKWUFQZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(methylsulfamoyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[4-(methylsulfamoyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-[(1-{4-[(methylamino)sulfonyl]benzyl}piperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.177519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0379221
• LogD (pH = 7.4): -0.29938486
• Log P: 0.27653128
• 摩尔折射率: 91.2001 cm^3
• 极化性: 36.03171 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.95
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5