5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 745722
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(CC2)(c2ccccc2)O)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C20H24N2O4S/c1-14-12-16(13-18(15(14)2)27(21,25)26)19(23)22-10-8-20(24,9-11-22)17-6-4-3-5-7-17/h3-7,12-13,24H,8-11H2,1-2H3,(H2,21,25,26)
• InChIKey: QAEWLGKAHMCYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2,3-dimethylbenzenesulfonamide
• 别名: 5-[(4-hydroxy-4-phenylpiperidin-1-yl)carbonyl]-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.870405
• LogD (pH = 7.4): 1.8697696
• Log P: 1.8704132
• 摩尔折射率: 105.3966 cm^3
• 极化性: 40.668144 Å^3
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.06
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 3