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

• ChemBase编号: 857500
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c1(nc2c([nH]1)CCN(C(C(=O)N1CCCCC1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H24F2N4O/c1-13(20(27)25-8-3-2-4-9-25)26-10-7-17-18(12-26)24-19(23-17)15-6-5-14(21)11-16(15)22/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,23,24)
• InChIKey: AVOAJMAVBJDGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-(piperidin-1-yl)propan-1-one
• 别名: 2-(2,4-difluorophenyl)-5-(1-methyl-2-oxo-2-piperidin-1-ylethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.794038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6636262
• LogD (pH = 7.4): 2.4283252
• Log P: 2.4565299
• 摩尔折射率: 110.2013 cm^3
• 极化性: 38.20841 Å^3
• 极化表面积: 52.23 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: 2.77
• LOG S: -4.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3