4-chloro-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2,5-dimethylbenzene-1-sulfonamide

• ChemBase编号: 333621
• 分子式: C14H21ClN2O3S
• 平均质量: 332.84614
• 单一同位素质量: 332.09614122
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)C)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNS(=O)(=O)c1cc(C)c(cc1C)Cl
• InChI: InChI=1S/C14H21ClN2O3S/c1-9-6-14(10(2)5-12(9)15)21(19,20)17-7-11-3-4-16-8-13(11)18/h5-6,11,13,16-18H,3-4,7-8H2,1-2H3/t11-,13+/m0/s1
• InChIKey: VPLCLHIUIAUGPB-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2,5-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2,5-dimethylbenzenesulfonamide
• 别名: 4-chloro-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-2,5-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.001649
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6532729
• LogD (pH = 7.4): -0.48868105
• Log P: 1.1034878
• 摩尔折射率: 84.2369 cm^3
• 极化性: 33.521732 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 2.04
• LOG S: -2.36
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3