1-(4-oxo-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butyl)piperidin-2-one

• ChemBase编号: 486340
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CCCN1C(=O)CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCCN1CCCCC1=O
• InChI: InChI=1S/C21H26N4O2/c26-19-9-4-5-12-24(19)13-6-10-20(27)25-14-11-17-18(15-25)23-21(22-17)16-7-2-1-3-8-16/h1-3,7-8H,4-6,9-15H2,(H,22,23)
• InChIKey: FIZJNUOGEZDURK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9404168
• LogD (pH = 7.4): 1.1721109
• Log P: 1.1761355
• 摩尔折射率: 114.3545 cm^3
• 极化性: 40.459106 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.37
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5