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

• ChemBase编号: 683656
• 分子式: C15H14F2N4O
• 平均质量: 304.2946664
• 单一同位素质量: 304.11356753
• SMILES: C(=O)(N1CCC(CC1)(F)F)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C15H14F2N4O/c16-15(17)3-7-21(8-4-15)14(22)12-9-19-13(20-10-12)11-1-5-18-6-2-11/h1-2,5-6,9-10H,3-4,7-8H2
• InChIKey: BGGSOXXTFLSRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,4-difluoropiperidine-1-carbonyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(4,4-difluoropiperidine-1-carbonyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 5-[(4,4-difluoro-1-piperidinyl)carbonyl]-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2772179
• LogD (pH = 7.4): 1.279138
• Log P: 1.2791625
• 摩尔折射率: 86.4509 cm^3
• 极化性: 28.723719 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.49
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2