1-{2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 689654
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 374.15543234
• SMILES: c1(nc2c([nH]1)CCN(C(=O)CN1C(=O)CCCC1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C19H20F2N4O2/c20-12-4-5-13(14(21)9-12)19-22-15-6-8-25(10-16(15)23-19)18(27)11-24-7-2-1-3-17(24)26/h4-5,9H,1-3,6-8,10-11H2,(H,22,23)
• InChIKey: DGHAAEYOLDUNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 11.27214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81747055
• LogD (pH = 7.4): 0.93408847
• Log P: 0.9358655
• 摩尔折射率: 105.3329 cm^3
• 极化性: 36.20127 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.05
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3