1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 773490
• 分子式: C16H23NO4S
• 平均质量: 325.42312
• 单一同位素质量: 325.13477922
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2C[C@H]([C@](CC2)(O)C)C)cc1)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H23NO4S/c1-12-11-17(9-8-16(12,2)19)15(18)10-13-4-6-14(7-5-13)22(3,20)21/h4-7,12,19H,8-11H2,1-3H3/t12-,16+/m1/s1
• InChIKey: XDFDCDOUEFOKPX-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: (3R*,4S*)-3,4-dimethyl-1-{[4-(methylsulfonyl)phenyl]acetyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16967192
• LogD (pH = 7.4): 0.16967197
• Log P: 0.16967198
• 摩尔折射率: 85.7637 cm^3
• 极化性: 34.00038 Å^3
• 极化表面积: 74.68 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -1.78
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3