2-[(2,6-dichlorophenyl)methyl]-5-(piperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 520846
• 分子式: C17H17Cl2N3O2
• 平均质量: 366.24178
• 单一同位素质量: 365.06978216
• SMILES: c1(C(=O)N2CCCCC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)N1CCCCC1
• InChI: InChI=1S/C17H17Cl2N3O2/c18-13-5-4-6-14(19)11(13)9-15-20-10-12(16(23)21-15)17(24)22-7-2-1-3-8-22/h4-6,10H,1-3,7-9H2,(H,20,21,23)
• InChIKey: FYVJQFUGRRNDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-(piperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-(piperidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-(piperidin-1-ylcarbonyl)pyrimidin-4-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.12
• 极化表面积: 66.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.856303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5302973
• LogD (pH = 7.4): 4.5301523
• Log P: 4.5302997
• 摩尔折射率: 94.9864 cm^3
• 极化性: 35.637863 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3