methyl 2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine-1-carboxylate

• ChemBase编号: 830450
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1N(C(=O)OC)CCCC1)C2
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-27-20(26)24-11-6-5-9-17(24)19(25)23-12-10-15-16(13-23)22-18(21-15)14-7-3-2-4-8-14/h2-4,7-8,17H,5-6,9-13H2,1H3,(H,21,22)
• InChIKey: XOWCGPLMUFYKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine-1-carboxylate
• 别名: methyl 2-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.740048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.424793
• LogD (pH = 7.4): 1.6564791
• Log P: 1.6605036
• 摩尔折射率: 110.9147 cm^3
• 极化性: 39.318687 Å^3
• 极化表面积: 78.53 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: 1.51
• LOG S: -3.18
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3