(3S,4S)-1-(2-phenylmethanesulfonylbenzoyl)piperidine-3,4-diol

• ChemBase编号: 602928
• 分子式: C19H21NO5S
• 平均质量: 375.43874
• 单一同位素质量: 375.11404378
• SMILES: S(=O)(=O)(c1c(C(=O)N2C[C@@H]([C@H](CC2)O)O)cccc1)Cc1ccccc1
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1ccccc1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H21NO5S/c21-16-10-11-20(12-17(16)22)19(23)15-8-4-5-9-18(15)26(24,25)13-14-6-2-1-3-7-14/h1-9,16-17,21-22H,10-13H2/t16-,17-/m0/s1
• InChIKey: SCJGUUQCHSZTMB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-phenylmethanesulfonylbenzoyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(2-phenylmethanesulfonylbenzoyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[2-(benzylsulfonyl)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.645938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.615974
• LogD (pH = 7.4): 0.6159738
• Log P: 0.615974
• 摩尔折射率: 98.2844 cm^3
• 极化性: 38.484085 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -1.43
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 4