methyl (2R,4S)-4-hydroxy-1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 711662
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1nc(ccc1O)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1nc(C)ccc1O
• InChI: InChI=1S/C14H20N2O4/c1-9-3-4-13(18)11(15-9)8-16-6-5-10(17)7-12(16)14(19)20-2/h3-4,10,12,17-18H,5-8H2,1-2H3/t10-,12+/m0/s1
• InChIKey: UXTNECJAPUKFQA-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.344412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6609863
• LogD (pH = 7.4): -0.29432315
• Log P: -0.23985986
• 摩尔折射率: 72.8173 cm^3
• 极化性: 28.752234 Å^3
• 极化表面积: 82.89 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: 2
• Log P: 0.28
• LOG S: -0.47
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4