1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 517556
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n2c(nc1C)ccc(c2)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1c(C)nc2n1cc(C)cc2
• InChI: InChI=1S/C21H24N4O2/c1-14-4-6-17(22-12-14)21(27)8-10-24(11-9-21)20(26)19-16(3)23-18-7-5-15(2)13-25(18)19/h4-7,12-13,27H,8-11H2,1-3H3
• InChIKey: ASOPAIVCJMBYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0308223
• LogD (pH = 7.4): 1.2667351
• Log P: 1.2702353
• 摩尔折射率: 105.0572 cm^3
• 极化性: 39.212116 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.12
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2