3-[1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 668320
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-11-19-9-15(16(22)20-11)17(23)21-7-3-6-14(10-21)12-4-2-5-13(8-12)18(24)25/h2,4-5,8-9,14H,3,6-7,10H2,1H3,(H,24,25)(H,19,20,22)
• InChIKey: CUJVIKKKMJPRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0410104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7450222
• LogD (pH = 7.4): -2.4191115
• Log P: 0.7252945
• 摩尔折射率: 91.0044 cm^3
• 极化性: 34.404835 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: 0.57
• LOG S: -2.18
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 3