(3R,4S)-1-(3-fluoro-4-methylbenzenesulfonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 539527
• 分子式: C14H20FNO3S
• 平均质量: 301.3769032
• 单一同位素质量: 301.11479273
• SMILES: S(=O)(=O)(N1C[C@H]([C@](CC1)(O)C)C)c1cc(c(cc1)C)F
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C14H20FNO3S/c1-10-4-5-12(8-13(10)15)20(18,19)16-7-6-14(3,17)11(2)9-16/h4-5,8,11,17H,6-7,9H2,1-3H3/t11-,14+/m1/s1
• InChIKey: SZUIYRYZIYWFEI-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-fluoro-4-methylbenzenesulfonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(3-fluoro-4-methylbenzenesulfonyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(3-fluoro-4-methylphenyl)sulfonyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.713103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7607119
• LogD (pH = 7.4): 1.7607118
• Log P: 1.7607119
• 摩尔折射率: 76.0458 cm^3
• 极化性: 29.874535 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.94
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1