(3S,4R)-1-(4-fluoro-2-methylbenzenesulfonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 385950
• 分子式: C17H26FNO3S
• 平均质量: 343.4566432
• 单一同位素质量: 343.16174292
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@](CC1)(O)C)CC(C)C)c1c(cc(cc1)F)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)S(=O)(=O)c1ccc(cc1C)F)C
• InChI: InChI=1S/C17H26FNO3S/c1-12(2)9-14-11-19(8-7-17(14,4)20)23(21,22)16-6-5-15(18)10-13(16)3/h5-6,10,12,14,20H,7-9,11H2,1-4H3/t14-,17+/m0/s1
• InChIKey: IHTHAACCWLLHTL-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-fluoro-2-methylbenzenesulfonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(4-fluoro-2-methylbenzenesulfonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-[(4-fluoro-2-methylphenyl)sulfonyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.70389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9368682
• LogD (pH = 7.4): 2.9368682
• Log P: 2.9368682
• 摩尔折射率: 89.7964 cm^3
• 极化性: 35.366257 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.36
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3