1-benzoyl-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}piperidine

• ChemBase编号: 666429
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c29-24(19-9-5-2-6-10-19)27-14-11-20(12-15-27)28-16-13-21-22(17-28)26-23(25-21)18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,25,26)
• InChIKey: QGKUPTABTCSCRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6880579
• LogD (pH = 7.4): 2.3396924
• Log P: 2.7414777
• 摩尔折射率: 125.8252 cm^3
• 极化性: 44.573616 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: 2.44
• LOG S: -4.1
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3