2-(3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 378804
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1CN(CC(=O)N)CCC1)C2
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c21-18(26)13-24-9-4-7-15(11-24)20(27)25-10-8-16-17(12-25)23-19(22-16)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,21,26)(H,22,23)
• InChIKey: JDPQLRQNEQDSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-{3-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.740052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9600952
• LogD (pH = 7.4): -0.16126843
• Log P: 0.17407118
• 摩尔折射率: 113.1827 cm^3
• 极化性: 40.145313 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.54
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4