1-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]piperidine-4-carboxamide

• ChemBase编号: 657746
• 分子式: C20H20ClN5O2
• 平均质量: 397.8581
• 单一同位素质量: 397.13055259
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCC(C(=O)N)CC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClN5O2/c1-25-18(14-4-2-3-5-15(14)21)24-16-10-13(11-23-19(16)25)20(28)26-8-6-12(7-9-26)17(22)27/h2-5,10-12H,6-9H2,1H3,(H2,22,27)
• InChIKey: AMGLSDWEKURTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]piperidine-4-carboxamide
• 别名: 1-{[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridin-6-yl]carbonyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.835249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8258873
• LogD (pH = 7.4): 1.8259443
• Log P: 1.825945
• 摩尔折射率: 116.6432 cm^3
• 极化性: 41.375435 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -3.12
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3