1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(piperidin-1-yl)propan-1-one

• ChemBase编号: 487514
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CCN1CCCCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCN1CCCCC1
• InChI: InChI=1S/C20H26N4O/c25-19(10-13-23-11-5-2-6-12-23)24-14-9-17-18(15-24)22-20(21-17)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,22)
• InChIKey: OMNIXXJHKUFGEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.741507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6535558
• LogD (pH = 7.4): -0.02263702
• Log P: 1.8393745
• 摩尔折射率: 109.974 cm^3
• 极化性: 38.94709 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.96
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4