3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpiperidine

• ChemBase编号: 428031
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C1CN(CCC1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H22F2N4O/c1-24-7-2-3-12(10-24)19(26)25-8-6-16-17(11-25)23-18(22-16)14-5-4-13(20)9-15(14)21/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,22,23)
• InChIKey: RRVGNEJVOYPCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpiperidine
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpiperidine
• 别名: 2-(2,4-difluorophenyl)-5-[(1-methylpiperidin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.274481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5012254
• LogD (pH = 7.4): 0.17850505
• Log P: 1.7884344
• 摩尔折射率: 105.7087 cm^3
• 极化性: 36.450787 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2