(3R,4R)-1-[2-(benzenesulfonyl)ethyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 576765
• 分子式: C19H29NO4S
• 平均质量: 367.50286
• 单一同位素质量: 367.18172941
• SMILES: S(=O)(=O)(CCN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)c1ccccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H29NO4S/c1-16-15-20(10-9-19(16,21)17-7-12-24-13-8-17)11-14-25(22,23)18-5-3-2-4-6-18/h2-6,16-17,21H,7-15H2,1H3/t16-,19+/m1/s1
• InChIKey: LDEVMAUOBKWHID-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(benzenesulfonyl)ethyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-(benzenesulfonyl)ethyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[2-(phenylsulfonyl)ethyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17405415
• LogD (pH = 7.4): 1.0336162
• Log P: 1.1273268
• 摩尔折射率: 98.9079 cm^3
• 极化性: 39.79152 Å^3
• 极化表面积: 66.84 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: -1.93
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5