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

• ChemBase编号: 503477
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCCCC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)N1CCCCC1
• InChI: InChI=1S/C19H19ClN4O/c1-23-17(14-7-3-4-8-15(14)20)22-16-11-13(12-21-18(16)23)19(25)24-9-5-2-6-10-24/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3
• InChIKey: DRIAFLLTVVRYQO-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
• IUPAC传统名: 1-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]piperidine
• 别名: 2-(2-chlorophenyl)-3-methyl-6-(piperidin-1-ylcarbonyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4100854
• LogD (pH = 7.4): 3.4101424
• Log P: 3.4101431
• 摩尔折射率: 108.5811 cm^3
• 极化性: 38.30945 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.6
• LOG S: -4.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2