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

• ChemBase编号: 420376
• 分子式: C13H19FN2O3S
• 平均质量: 302.3649632
• 单一同位素质量: 302.1100417
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)F)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNS(=O)(=O)c1cc(C)ccc1F
• InChI: InChI=1S/C13H19FN2O3S/c1-9-2-3-11(14)13(6-9)20(18,19)16-7-10-4-5-15-8-12(10)17/h2-3,6,10,12,15-17H,4-5,7-8H2,1H3/t10-,12+/m0/s1
• InChIKey: DNDMWZZBCFPKHT-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 0.45
• LOG S: -0.78
• 极化表面积: 78.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.6504
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6010928
• LogD (pH = 7.4): -1.3510717
• Log P: -0.28064263
• 摩尔折射率: 74.6073 cm^3
• 极化性: 29.575903 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3