1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol

• ChemBase编号: 652821
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(O)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: OC1CCCN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-15-7-5-12-24-17(14-22-9-6-8-16(25)13-22)18(21-19(15)24)20(26)23-10-3-2-4-11-23/h5,7,12,16,25H,2-4,6,8-11,13-14H2,1H3
• InChIKey: RKWMCCSNRJXJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol
• 别名: 1-{[8-methyl-2-(piperidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4792071
• LogD (pH = 7.4): 1.1283381
• Log P: 1.4440401
• 摩尔折射率: 103.5431 cm^3
• 极化性: 38.836903 Å^3
• 极化表面积: 61.08 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: 0.58
• LOG S: -2.29
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3