4-hydroxy-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

• ChemBase编号: 477269
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(nc(N2CCC(C(=O)O)(CC2)O)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H19N3O4/c1-11-10-14(20-8-6-17(24,7-9-20)16(22)23)19-15(18-11)12-4-2-3-5-13(12)21/h2-5,10,21,24H,6-9H2,1H3,(H,22,23)
• InChIKey: PVRRYDGNMKGQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4811773
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.17288068
• LogD (pH = 7.4): -1.7037612
• Log P: 0.07003382
• 摩尔折射率: 99.2966 cm^3
• 极化性: 33.801838 Å^3
• 极化表面积: 106.78 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: 3
• Log P: 1.29
• LOG S: -1.73
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 3