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

• ChemBase编号: 771054
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H17N3O4/c21-15-14(8-18-10-19-15)16(22)20-6-2-5-13(9-20)11-3-1-4-12(7-11)17(23)24/h1,3-4,7-8,10,13H,2,5-6,9H2,(H,23,24)(H,18,19,21)
• InChIKey: AKVGYFRGBSSWED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0410643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7936883
• LogD (pH = 7.4): -2.4652305
• Log P: 0.6765958
• 摩尔折射率: 86.5139 cm^3
• 极化性: 32.573494 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