N-[(4-acetamidophenyl)methyl]-2-[(1-methanesulfonylpiperidin-4-yl)amino]acetamide

• ChemBase编号: 391241
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(N1CCC(NCC(=O)NCc2ccc(NC(=O)C)cc2)CC1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H26N4O4S/c1-13(22)20-16-5-3-14(4-6-16)11-19-17(23)12-18-15-7-9-21(10-8-15)26(2,24)25/h3-6,15,18H,7-12H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: FQYSVIQAOUULIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetamidophenyl)methyl]-2-[(1-methanesulfonylpiperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[(4-acetamidophenyl)methyl]-2-[(1-methanesulfonylpiperidin-4-yl)amino]acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.265465
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.609291
• LogD (pH = 7.4): -3.1143007
• Log P: -1.5872389
• 摩尔折射率: 100.2958 cm^3
• 极化性: 39.148006 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.11
• LOG S: -2.35
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6