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

• ChemBase编号: 838511
• 分子式: C13H16N2O4
• 平均质量: 264.27714
• 单一同位素质量: 264.111007
• SMILES: N1(C(=O)c2ncccc2C)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1ncccc1C
• InChI: InChI=1S/C13H16N2O4/c1-8-3-2-5-14-11(8)12(17)15-6-4-9(16)7-10(15)13(18)19/h2-3,5,9-10,16H,4,6-7H2,1H3,(H,18,19)/t9-,10+/m0/s1
• InChIKey: LUGCKQYLRWYXSZ-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[(3-methylpyridin-2-yl)carbonyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4573562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0858731
• LogD (pH = 7.4): -3.4308553
• Log P: -0.19437146
• 摩尔折射率: 66.9963 cm^3
• 极化性: 25.585009 Å^3
• 极化表面积: 90.73 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: 2
• Log P: -0.97
• LOG S: -1.61
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 2