N-methyl-2-(2-oxo-5,5-diphenylpiperidin-1-yl)ethane-1-sulfonamide

• ChemBase编号: 345198
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: S(=O)(=O)(CCN1CC(CCC1=O)(c1ccccc1)c1ccccc1)NC
• Canonical SMILES: CNS(=O)(=O)CCN1CC(CCC1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H24N2O3S/c1-21-26(24,25)15-14-22-16-20(13-12-19(22)23,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21H,12-16H2,1H3
• InChIKey: WWVNKKQIVVKRAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-5,5-diphenylpiperidin-1-yl)ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2-(2-oxo-5,5-diphenylpiperidin-1-yl)ethanesulfonamide
• 别名: N-methyl-2-(2-oxo-5,5-diphenylpiperidin-1-yl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.413721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7683073
• LogD (pH = 7.4): 1.7682706
• Log P: 1.7683079
• 摩尔折射率: 112.4281 cm^3
• 极化性: 40.43952 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.81
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5