4-[1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 779110
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H17N3O4/c21-15-14(8-18-10-19-15)16(22)20-7-1-2-13(9-20)11-3-5-12(6-4-11)17(23)24/h3-6,8,10,13H,1-2,7,9H2,(H,23,24)(H,18,19,21)
• InChIKey: WOEFOZHTVVRTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(4-oxo-3H-pyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7685166
• LogD (pH = 7.4): -2.4493558
• Log P: 0.6765958
• 摩尔折射率: 86.5139 cm^3
• 极化性: 32.57346 Å^3
• 极化表面积: 99.07 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: -0.04
• LOG S: -2.86
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 3