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

• ChemBase编号: 552588
• 分子式: C17H28N2O4S
• 平均质量: 356.48022
• 单一同位素质量: 356.17697839
• SMILES: S(=O)(=O)(N1C[C@H](C[C@@H](C1)CO)CN(C)C)c1c(cc(cc1)C)OC
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)S(=O)(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C17H28N2O4S/c1-13-5-6-17(16(7-13)23-4)24(21,22)19-10-14(9-18(2)3)8-15(11-19)12-20/h5-7,14-15,20H,8-12H2,1-4H3/t14-,15+/m1/s1
• InChIKey: HJIGDGLMMQANKR-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.42845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5025978
• LogD (pH = 7.4): -1.2134055
• Log P: 0.8811934
• 摩尔折射率: 95.9855 cm^3
• 极化性: 37.894142 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.24
• LOG S: -1.85
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5