2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 630546
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(CCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)N(C)C
• Canonical SMILES: O=C1CCC(CN1CCS(=O)(=O)N(C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H26N2O5S/c1-18(11-14-4-5-15-16(10-14)25-13-24-15)7-6-17(21)20(12-18)8-9-26(22,23)19(2)3/h4-5,10H,6-9,11-13H2,1-3H3
• InChIKey: QHKZIILVYBDCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylethanesulfonamide
• 别名: 2-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92598194
• LogD (pH = 7.4): 0.9259821
• Log P: 0.9259821
• 摩尔折射率: 97.1033 cm^3
• 极化性: 38.90006 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.94
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5