2-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 678161
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2cc(OCC(=O)N3CCCCC3)ccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCCCC1)COc1cccc(c1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H24N4O3/c25-19(23-8-2-1-3-9-23)13-27-16-6-4-5-15(11-16)20(26)24-10-7-17-18(12-24)22-14-21-17/h4-6,11,14H,1-3,7-10,12-13H2,(H,21,22)
• InChIKey: QTWRKRMQDWLOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: 5-[3-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.030189037
• LogD (pH = 7.4): 0.48432654
• Log P: 0.5009891
• 摩尔折射率: 101.5779 cm^3
• 极化性: 38.4322 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.27
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4