(2R,4S)-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-2-carboxylic acid

• ChemBase编号: 550180
• 分子式: C14H17NO5
• 平均质量: 279.28848
• 单一同位素质量: 279.11067265
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C14H17NO5/c1-8-2-3-9(6-12(8)17)13(18)15-5-4-10(16)7-11(15)14(19)20/h2-3,6,10-11,16-17H,4-5,7H2,1H3,(H,19,20)/t10-,11+/m0/s1
• InChIKey: KVQHETJEOWYVNH-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.506667
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.496266
• LogD (pH = 7.4): -2.891116
• Log P: 0.4890935
• 摩尔折射率: 71.5061 cm^3
• 极化性: 27.083725 Å^3
• 极化表面积: 98.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -0.62
• 极化表面积: 98.07 Å^2
• 可自由旋转的化学键: 2