N-methyl-N-[2-(2-oxo-5,5-diphenylpiperidin-1-yl)ethyl]methanesulfonamide

• ChemBase编号: 658472
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: S(=O)(=O)(N(CCN1CC(CCC1=O)(c1ccccc1)c1ccccc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCN1CC(CCC1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c1-22(27(2,25)26)15-16-23-17-21(14-13-20(23)24,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3
• InChIKey: WVMVUJPJABOCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-oxo-5,5-diphenylpiperidin-1-yl)ethyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[2-(2-oxo-5,5-diphenylpiperidin-1-yl)ethyl]methanesulfonamide
• 别名: N-methyl-N-[2-(2-oxo-5,5-diphenylpiperidin-1-yl)ethyl]methanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8397946
• LogD (pH = 7.4): 1.8397948
• Log P: 1.8397948
• 摩尔折射率: 117.201 cm^3
• 极化性: 42.280285 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 3.2
• LOG S: -4.1
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5