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

• ChemBase编号: 750033
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O3S/c1-21-26(24,25)17-8-2-14(3-9-17)12-22-11-10-18(19(23)13-22)15-4-6-16(20)7-5-15/h2-9,18-19,21,23H,10-13H2,1H3/t18-,19+/m0/s1
• InChIKey: PQJCOCWXUMXEAO-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.176969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.035658944
• LogD (pH = 7.4): 1.6735848
• Log P: 2.1612906
• 摩尔折射率: 99.9418 cm^3
• 极化性: 39.09656 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.0
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4