4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-(3-methoxybenzoyl)piperidine

• ChemBase编号: 330995
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)C2CCN(C(=O)c3cc(OC)ccc3)CC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H24N4O3/c1-27-16-4-2-3-15(11-16)20(26)23-8-5-14(6-9-23)19(25)24-10-7-17-18(12-24)22-13-21-17/h2-4,11,13-14H,5-10,12H2,1H3,(H,21,22)
• InChIKey: YRVPBRRDWGBHKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2855558
• LogD (pH = 7.4): 0.22907892
• Log P: 0.2457503
• 摩尔折射率: 101.7332 cm^3
• 极化性: 38.432865 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.32
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3