(1-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 824791
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN1CCC(CC1)CO)C(=O)N1CCCCCC1
• Canonical SMILES: OCC1CCN(CC1)Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H32N4O2/c1-17-6-13-26-19(15-24-11-7-18(16-27)8-12-24)21(23-20(26)14-17)22(28)25-9-4-2-3-5-10-25/h6,13-14,18,27H,2-5,7-12,15-16H2,1H3
• InChIKey: OJKQIUSWAGURQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[2-(azepan-1-ylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28693148
• LogD (pH = 7.4): 1.4178344
• Log P: 1.8918066
• 摩尔折射率: 113.1829 cm^3
• 极化性: 42.51737 Å^3
• 极化表面积: 61.08 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: 1.37
• LOG S: -3.17
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4