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

• ChemBase编号: 731539
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)O)c(c2ccccc2)ccnc1C
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C19H20N2O4/c1-13-16(15(7-10-20-13)14-5-3-2-4-6-14)17(22)21-11-8-19(25,9-12-21)18(23)24/h2-7,10,25H,8-9,11-12H2,1H3,(H,23,24)
• InChIKey: UDXMHZGNWSKGIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4585762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.059134
• LogD (pH = 7.4): -2.4554825
• Log P: -0.4962472
• 摩尔折射率: 92.3493 cm^3
• 极化性: 36.428844 Å^3
• 极化表面积: 90.73 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: 0.08
• LOG S: -3.06
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3