1-{1-[6-(2,5-difluorophenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 860034
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: N1(C(=O)c2cnc(c3c(ccc(c3)F)F)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1cc(F)ccc1F)C
• InChI: InChI=1S/C22H24F2N2O2/c1-14(2)10-21(27)16-4-3-9-26(13-16)22(28)15-5-8-20(25-12-15)18-11-17(23)6-7-19(18)24/h5-8,11-12,14,16H,3-4,9-10,13H2,1-2H3
• InChIKey: IRQGGDOKONGIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(2,5-difluorophenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(2,5-difluorophenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(2,5-difluorophenyl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.9252
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3627033
• LogD (pH = 7.4): 4.362811
• Log P: 4.3628125
• 摩尔折射率: 103.5254 cm^3
• 极化性: 40.297302 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.78
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5