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

• ChemBase编号: 777487
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C23H27N5/c1-17-4-2-6-20(14-17)27-11-7-19(8-12-27)28-13-9-21-22(16-28)26-23(25-21)18-5-3-10-24-15-18/h2-6,10,14-15,19H,7-9,11-13,16H2,1H3,(H,25,26)
• InChIKey: QYMFNONCQXPKDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.965945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5550102
• LogD (pH = 7.4): 2.297982
• Log P: 2.847278
• 摩尔折射率: 124.2663 cm^3
• 极化性: 43.76534 Å^3
• 极化表面积: 48.05 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: 3.15
• LOG S: -3.6
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3