methyl (2R,4S)-4-hydroxy-1-(3-methoxybenzenesulfonyl)piperidine-2-carboxylate

• ChemBase编号: 779490
• 分子式: C14H19NO6S
• 平均质量: 329.36876
• 单一同位素质量: 329.09330833
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)OC)C[C@H](CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1cccc(c1)OC
• InChI: InChI=1S/C14H19NO6S/c1-20-11-4-3-5-12(9-11)22(18,19)15-7-6-10(16)8-13(15)14(17)21-2/h3-5,9-10,13,16H,6-8H2,1-2H3/t10-,13+/m0/s1
• InChIKey: BLFDVFDQSJPNDS-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(3-methoxybenzenesulfonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(3-methoxybenzenesulfonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(3-methoxyphenyl)sulfonyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.142982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.022850696
• LogD (pH = 7.4): 0.022850689
• Log P: 0.022850696
• 摩尔折射率: 78.7958 cm^3
• 极化性: 31.789396 Å^3
• 极化表面积: 93.14 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.12
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 4