4-(2-methylphenoxy)-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 678662
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(C)cccc3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: Cc1ccccc1OC1(CCN(CC1)C(=O)c1cnc[nH]c1=O)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-12-4-2-3-5-14(12)26-18(17(24)25)6-8-21(9-7-18)16(23)13-10-19-11-20-15(13)22/h2-5,10-11H,6-9H2,1H3,(H,24,25)(H,19,20,22)
• InChIKey: RRQKTINSYZCYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-(4-oxo-3H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methylphenoxy)-1-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5856574
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3677713
• LogD (pH = 7.4): -2.8131242
• Log P: 0.541633
• 摩尔折射率: 91.6989 cm^3
• 极化性: 35.07855 Å^3
• 极化表面积: 108.3 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: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.98
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 4