4-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-N-propylbenzene-1-sulfonamide

• ChemBase编号: 629891
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(CC2)(O)CO)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)N1CCC(CC1)(O)CO
• InChI: InChI=1S/C16H24N2O5S/c1-2-9-17-24(22,23)14-5-3-13(4-6-14)15(20)18-10-7-16(21,12-19)8-11-18/h3-6,17,19,21H,2,7-12H2,1H3
• InChIKey: FHAYBUGXMIWQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-N-propylbenzene-1-sulfonamide
• IUPAC传统名: 4-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-N-propylbenzenesulfonamide
• 别名: 4-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]carbonyl}-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.892082
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.46801397
• LogD (pH = 7.4): -0.4692352
• Log P: -0.46799827
• 摩尔折射率: 91.1632 cm^3
• 极化性: 35.602127 Å^3
• 极化表面积: 106.94 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: 3
• Log P: -0.35
• LOG S: -2.81
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5