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

• ChemBase编号: 502282
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-14(24)22-10-7-16(8-11-22)23-12-9-17-18(13-23)21-19(20-17)15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H,20,21)
• InChIKey: MKBCHJDSLXICGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1838417
• LogD (pH = 7.4): 0.4742402
• Log P: 0.88730335
• 摩尔折射率: 105.1547 cm^3
• 极化性: 37.02334 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.04
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2