2-[1-(propan-2-yl)piperidin-4-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase编号: 829216
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CC2CCN(CC2)C(C)C)cc1)N
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H27N3O3S/c1-13(2)20-9-7-14(8-10-20)11-17(21)19-12-15-3-5-16(6-4-15)24(18,22)23/h3-6,13-14H,7-12H2,1-2H3,(H,19,21)(H2,18,22,23)
• InChIKey: NLJTYYXAUNRCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2-(1-isopropylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.270316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3613904
• LogD (pH = 7.4): -0.9501831
• Log P: 0.7137721
• 摩尔折射率: 95.6019 cm^3
• 极化性: 37.8692 Å^3
• 极化表面积: 92.5 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: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.31
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6