4-hydroxy-1-(3-methoxypyridine-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 636776
• 分子式: C13H16N2O5
• 平均质量: 280.27654
• 单一同位素质量: 280.10592162
• SMILES: C(=O)(c1ncccc1OC)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: COc1cccnc1C(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C13H16N2O5/c1-20-9-3-2-6-14-10(9)11(16)15-7-4-13(19,5-8-15)12(17)18/h2-3,6,19H,4-5,7-8H2,1H3,(H,17,18)
• InChIKey: FPSAWVMYFLLFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(3-methoxypyridine-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(3-methoxypyridine-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(3-methoxypyridin-2-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9728057
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1941645
• LogD (pH = 7.4): -4.1733584
• Log P: -0.79660183
• 摩尔折射率: 68.7128 cm^3
• 极化性: 26.392164 Å^3
• 极化表面积: 99.96 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: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -1.74
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 3