4-{1-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 333143
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-3-18-22-13(2)17(20(26)23-18)11-19(25)24-10-4-5-16(12-24)14-6-8-15(9-7-14)21(27)28/h6-9,16H,3-5,10-12H2,1-2H3,(H,27,28)(H,22,23,26)
• InChIKey: OCIMZURNUJEMDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11542751
• LogD (pH = 7.4): -1.5649039
• Log P: 1.5605373
• 摩尔折射率: 105.9996 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: 2.67
• LOG S: -4.28
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 5