1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 763739
• 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)CN1CCC(CC1)O)C(=O)N1CCCCC1
• Canonical SMILES: OC1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-15-6-5-11-24-17(14-22-12-7-16(25)8-13-22)18(21-19(15)24)20(26)23-9-3-2-4-10-23/h5-6,11,16,25H,2-4,7-10,12-14H2,1H3
• InChIKey: QTRVPHKMESWNTC-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-4-ol
• IUPAC传统名: 1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[8-methyl-2-(piperidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86351323
• LogD (pH = 7.4): 0.70847166
• Log P: 0.9866372
• 摩尔折射率: 103.7639 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: 0.13
• LOG S: -3.22
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3