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

• ChemBase编号: 664474
• 分子式: C15H14F2N4O2
• 平均质量: 320.2940664
• 单一同位素质量: 320.10848215
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C15H14F2N4O2/c16-15(17)4-7-21(8-5-15)14(23)10-9-19-12(20-13(10)22)11-3-1-2-6-18-11/h1-3,6,9H,4-5,7-8H2,(H,19,20,22)
• InChIKey: CUEUEAYQVHSADR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.612859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6631644
• LogD (pH = 7.4): 2.6629412
• Log P: 2.6632001
• 摩尔折射率: 88.3733 cm^3
• 极化性: 29.403826 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.76
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2