(2R,4S)-4-hydroxy-1-phenylmethanesulfonylpiperidine-2-carboxylic acid

• ChemBase编号: 718149
• 分子式: C13H17NO5S
• 平均质量: 299.34278
• 单一同位素质量: 299.08274365
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)O)C[C@H](CC1)O)Cc1ccccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C13H17NO5S/c15-11-6-7-14(12(8-11)13(16)17)20(18,19)9-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)/t11-,12+/m0/s1
• InChIKey: IOEHKPUHUFMJEK-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-phenylmethanesulfonylpiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-phenylmethanesulfonylpiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-(benzylsulfonyl)-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.500452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.194476
• LogD (pH = 7.4): -3.5784862
• Log P: -0.20323586
• 摩尔折射率: 72.1509 cm^3
• 极化性: 29.030348 Å^3
• 极化表面积: 94.91 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -1.16
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 3