2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidine-1-carbonyl)pyridine

• ChemBase编号: 529250
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)C2CCN(C(=O)c3ncccc3)CC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H21N5O2/c24-17(23-10-6-14-16(11-23)21-12-20-14)13-4-8-22(9-5-13)18(25)15-3-1-2-7-19-15/h1-3,7,12-13H,4-6,8-11H2,(H,20,21)
• InChIKey: RBUIFDCSSHIEFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95972216
• LogD (pH = 7.4): -0.4450721
• Log P: -0.42840055
• 摩尔折射率: 92.7411 cm^3
• 极化性: 35.02908 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.18
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2