3-[1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 618259
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-20-10-14(15(22)19-18(20)26)16(23)21-7-3-6-13(9-21)11-4-2-5-12(8-11)17(24)25/h2,4-5,8,10,13H,3,6-7,9H2,1H3,(H,24,25)(H,19,22,26)
• InChIKey: SSARRPCIMORNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(1-methyl-2,4-dioxo-3H-pyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8675774
• LogD (pH = 7.4): -2.5435863
• Log P: 0.60276353
• 摩尔折射率: 92.5207 cm^3
• 极化性: 34.93582 Å^3
• 极化表面积: 107.02 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: 0.14
• LOG S: -3.23
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 3