1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 863399
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: Cc1nc2n(c1CN1CCC(CC1)(O)c1cccnc1)cccc2
• InChI: InChI=1S/C19H22N4O/c1-15-17(23-10-3-2-6-18(23)21-15)14-22-11-7-19(24,8-12-22)16-5-4-9-20-13-16/h2-6,9-10,13,24H,7-8,11-12,14H2,1H3
• InChIKey: JYUFRNIEPKVIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.787229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1917844
• LogD (pH = 7.4): -0.23320429
• Log P: 0.50094646
• 摩尔折射率: 95.0177 cm^3
• 极化性: 36.20636 Å^3
• 极化表面积: 53.66 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: 0.34
• LOG S: -0.83
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3