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

• ChemBase编号: 577845
• 分子式: C14H20FNO4S
• 平均质量: 317.3763032
• 单一同位素质量: 317.10970735
• SMILES: S(=O)(=O)(N1C[C@H]([C@](CC1)(O)C)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H20FNO4S/c1-10-9-16(7-6-14(10,2)17)21(18,19)11-4-5-13(20-3)12(15)8-11/h4-5,8,10,17H,6-7,9H2,1-3H3/t10-,14+/m1/s1
• InChIKey: RCQMAXZQQWDGBD-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.713103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0896192
• LogD (pH = 7.4): 1.0896192
• Log P: 1.0896192
• 摩尔折射率: 77.4678 cm^3
• 极化性: 30.670395 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.07
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2