2-(4-carboxy-4-hydroxypiperidin-1-yl)-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 450751
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)c1ccc(nc1N1CCC(CC1)(O)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H18N2O5/c21-16(22)13-6-7-14(12-4-2-1-3-5-12)19-15(13)20-10-8-18(25,9-11-20)17(23)24/h1-7,25H,8-11H2,(H,21,22)(H,23,24)
• InChIKey: IHEQUQYUEIWYRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carboxy-4-hydroxypiperidin-1-yl)-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-(4-carboxy-4-hydroxypiperidin-1-yl)-6-phenylpyridine-3-carboxylic acid
• 别名: 2-(4-carboxy-4-hydroxypiperidin-1-yl)-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6344957
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6198744
• LogD (pH = 7.4): -4.20739
• Log P: 0.41750464
• 摩尔折射率: 90.5123 cm^3
• 极化性: 35.317543 Å^3
• 极化表面积: 110.96 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: 3
• Log P: 0.78
• LOG S: -1.97
• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 4