4-[1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 326065
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H21N3O5/c1-20-15(10-16(23)21(2)19(20)27)17(24)22-9-3-4-14(11-22)12-5-7-13(8-6-12)18(25)26/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,25,26)
• InChIKey: PIMDLUFPFSPBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57820266
• LogD (pH = 7.4): -2.2524087
• Log P: 0.86682296
• 摩尔折射率: 98.6484 cm^3
• 极化性: 36.764084 Å^3
• 极化表面积: 98.23 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: 1
• Log P: 1.74
• LOG S: -3.39
• 极化表面积: 101.61 Å^2
• 可自由旋转的化学键: 3