5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)pyrimidin-4-ol

• ChemBase编号: 564305
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C17H17F2N3O3/c18-17(19)6-8-22(9-7-17)16(24)13-10-20-14(21-15(13)23)11-25-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,20,21,23)
• InChIKey: XLSFNZSDGBJLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)pyrimidin-4-ol
• IUPAC传统名: 5-(4,4-difluoropiperidine-1-carbonyl)-2-(phenoxymethyl)pyrimidin-4-ol
• 别名: 5-[(4,4-difluoropiperidin-1-yl)carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.566657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1546502
• LogD (pH = 7.4): 3.1543665
• Log P: 3.154654
• 摩尔折射率: 86.0776 cm^3
• 极化性: 32.14939 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 0.72
• LOG S: -2.36
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4