1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3,3-diphenylpiperidine

• ChemBase编号: 419969
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c29-23(22-21-20(12-14-25-22)26-17-27-21)28-15-7-13-24(16-28,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,17,22,25H,7,12-16H2,(H,26,27)
• InChIKey: QPXXHYUCSLNHGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4530826
• LogD (pH = 7.4): 2.61564
• Log P: 2.7214599
• 摩尔折射率: 124.3279 cm^3
• 极化性: 44.109154 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.36
• LOG S: -4.44
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3