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

• ChemBase编号: 790662
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H17N3O5/c21-14-13(8-18-17(25)19-14)15(22)20-6-2-5-12(9-20)10-3-1-4-11(7-10)16(23)24/h1,3-4,7-8,12H,2,5-6,9H2,(H,23,24)(H2,18,19,21,25)
• InChIKey: YQQWIIZDLZRUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2,4-dioxo-1,3-dihydropyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(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: 4.0409594
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0912541
• LogD (pH = 7.4): -2.7673225
• Log P: 0.37908745
• 摩尔折射率: 87.624 cm^3
• 极化性: 33.109188 Å^3
• 极化表面积: 115.81 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: 3
• Log P: 0.63
• LOG S: -2.24
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 3