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

• ChemBase编号: 641944
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c([nH]c2c1CNCC2)c1cc(C(=O)N2CCC(CC2)C)ccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccc(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C19H24N4O/c1-13-6-9-23(10-7-13)19(24)15-4-2-3-14(11-15)18-21-16-5-8-20-12-17(16)22-18/h2-4,11,13,20H,5-10,12H2,1H3,(H,21,22)
• InChIKey: SIODGUYDOOWXNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212218
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8765382
• LogD (pH = 7.4): 0.8490398
• Log P: 1.6859326
• 摩尔折射率: 105.7001 cm^3
• 极化性: 36.80212 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.05
• LOG S: -2.46
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2