[(3R,5R)-5-[(dimethylamino)methyl]-1-(2-fluoro-4-methylbenzenesulfonyl)piperidin-3-yl]methanol

• ChemBase编号: 833045
• 分子式: C16H25FN2O3S
• 平均质量: 344.4447032
• 单一同位素质量: 344.15699189
• SMILES: S(=O)(=O)(N1C[C@H](C[C@H](C1)CO)CN(C)C)c1c(cc(cc1)C)F
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)S(=O)(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C16H25FN2O3S/c1-12-4-5-16(15(17)6-12)23(21,22)19-9-13(8-18(2)3)7-14(10-19)11-20/h4-6,13-14,20H,7-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: LMISRACIYIEAJS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(2-fluoro-4-methylbenzenesulfonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(2-fluoro-4-methylbenzenesulfonyl)piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(2-fluoro-4-methylphenyl)sulfonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.42845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2022245
• LogD (pH = 7.4): -0.91303223
• Log P: 1.1815666
• 摩尔折射率: 89.7387 cm^3
• 极化性: 35.063805 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.14
• LOG S: -1.68
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4