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

• ChemBase编号: 473801
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1nc(ccc1)C
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1cccc(n1)C
• InChI: InChI=1S/C13H18N2O3/c1-9-3-2-4-10(14-9)8-15-6-5-11(16)7-12(15)13(17)18/h2-4,11-12,16H,5-8H2,1H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: ARPKTMPXZFKAEP-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3518227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7963066
• LogD (pH = 7.4): -2.8725111
• Log P: -2.7953365
• 摩尔折射率: 66.0673 cm^3
• 极化性: 26.03403 Å^3
• 极化表面积: 73.66 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: -1.04
• LOG S: -0.91
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3