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

• ChemBase编号: 860856
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-8-10-16(11-9-15)19-22-14-18(20(25)23-19)21(26)24-12-4-3-6-17(24)7-5-13-27-2/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,22,23,25)
• InChIKey: BYYCOYAPXCQOEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.784627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4291925
• LogD (pH = 7.4): 4.4290223
• Log P: 4.4291964
• 摩尔折射率: 116.7065 cm^3
• 极化性: 40.559452 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.91
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6