1-{1-[6-(3,4-difluorophenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 603016
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: N1(C(=O)c2cnc(c3cc(c(cc3)F)F)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C22H24F2N2O2/c1-14(2)10-21(27)17-4-3-9-26(13-17)22(28)16-6-8-20(25-12-16)15-5-7-18(23)19(24)11-15/h5-8,11-12,14,17H,3-4,9-10,13H2,1-2H3
• InChIKey: GRNGKWUUGHGMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(3,4-difluorophenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(3,4-difluorophenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(3,4-difluorophenyl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.924404
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3616514
• LogD (pH = 7.4): 4.3627977
• Log P: 4.3628125
• 摩尔折射率: 103.5254 cm^3
• 极化性: 40.287155 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: 2.5
• LOG S: -4.15
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5