4-hydroxy-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 509938
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)O)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-12-19-11-14(15(20-12)13-5-3-2-4-6-13)16(22)21-9-7-18(25,8-10-21)17(23)24/h2-6,11,25H,7-10H2,1H3,(H,23,24)
• InChIKey: URVJNMVSGDRYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2529354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5397604
• LogD (pH = 7.4): -2.748236
• Log P: 0.46805578
• 摩尔折射率: 90.8314 cm^3
• 极化性: 35.55902 Å^3
• 极化表面积: 103.62 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: -0.9
• LOG S: -2.23
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 3