6-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 718455
• 分子式: C16H16F2N4O2
• 平均质量: 334.3206464
• 单一同位素质量: 334.12413221
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H16F2N4O2/c1-9-20-13(6-14(23)21-9)10-3-2-4-22(8-10)16(24)15-12(18)5-11(17)7-19-15/h5-7,10H,2-4,8H2,1H3,(H,20,21,23)
• InChIKey: OQTZMAZZIVGWFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(3,5-difluoro-2-pyridinyl)carbonyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1624827
• LogD (pH = 7.4): 2.162483
• Log P: 2.162494
• 摩尔折射率: 82.6505 cm^3
• 极化性: 30.450493 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: -1.08
• LOG S: -2.03
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2