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

• ChemBase编号: 546718
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-12-17(19(25)22-13(2)21-12)10-18(24)23-9-3-4-16(11-23)14-5-7-15(8-6-14)20(26)27/h5-8,16H,3-4,9-11H2,1-2H3,(H,26,27)(H,21,22,25)
• InChIKey: TXQRKVPMXCYQHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5851035
• LogD (pH = 7.4): -2.2650368
• Log P: 0.8600015
• 摩尔折射率: 101.3727 cm^3
• 极化性: 38.071323 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4