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

• ChemBase编号: 527763
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1)N
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C18H20N4O4/c19-18-20-14(8-15(23)21-18)9-16(24)22-7-1-2-13(10-22)11-3-5-12(6-4-11)17(25)26/h3-6,8,13H,1-2,7,9-10H2,(H,25,26)(H3,19,20,21,23)
• InChIKey: OLJCIPGEFBZZQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8016958
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0309404
• LogD (pH = 7.4): -2.69652
• Log P: -0.22648081
• 摩尔折射率: 95.5834 cm^3
• 极化性: 35.559296 Å^3
• 极化表面积: 125.09 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: 3
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 129.38 Å^2
• 可自由旋转的化学键: 4