5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 854623
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC(CCC2)CCCOC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-7-9-17(10-8-15)19-22-13-18(20(25)23-19)21(26)24-11-3-5-16(14-24)6-4-12-27-2/h7-10,13,16H,3-6,11-12,14H2,1-2H3,(H,22,23,25)
• InChIKey: OLFWCAVMAOGFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-{[3-(3-methoxypropyl)piperidin-1-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.326629
• LogD (pH = 7.4): 4.32646
• Log P: 4.326633
• 摩尔折射率: 116.8363 cm^3
• 极化性: 40.55947 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.787424

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.76
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6