4-{1-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 618676
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C21H25N3O4/c1-13(2)10-17-11-18(23-21(28)22-17)19(25)24-9-3-4-16(12-24)14-5-7-15(8-6-14)20(26)27/h5-8,11,13,16H,3-4,9-10,12H2,1-2H3,(H,26,27)(H,22,23,28)
• InChIKey: VNPXGTZFHACPKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0672593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.227527
• LogD (pH = 7.4): -0.44892034
• Log P: 2.672581
• 摩尔折射率: 106.4233 cm^3
• 极化性: 39.906208 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.24
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 5