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

• ChemBase编号: 582172
• 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(C(=O)N1CCCCC1)C)C2
• Canonical SMILES: O=C(C(N1CCc2c(C1)nc([nH]2)c1ccccc1)C)N1CCCCC1
• InChI: InChI=1S/C20H26N4O/c1-15(20(25)23-11-6-3-7-12-23)24-13-10-17-18(14-24)22-19(21-17)16-8-4-2-5-9-16/h2,4-5,8-9,15H,3,6-7,10-14H2,1H3,(H,21,22)
• InChIKey: VKBCPXXJLCDBIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.255831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1908875
• LogD (pH = 7.4): 2.128429
• Log P: 2.1711261
• 摩尔折射率: 109.7685 cm^3
• 极化性: 38.867554 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3