2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 547144
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)Cc2n3c(nc2)c(ccc3)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1cccc2)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H22N6O/c1-15-5-4-10-26-17(14-22-20(15)26)13-19(28)25-11-7-16(8-12-25)21-24-23-18-6-2-3-9-27(18)21/h2-6,9-10,14,16H,7-8,11-13H2,1H3
• InChIKey: JOEPPXJAJQKVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-{1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]piperidin-4-yl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.104715265
• LogD (pH = 7.4): 0.6384498
• Log P: 0.6897486
• 摩尔折射率: 110.1098 cm^3
• 极化性: 40.092346 Å^3
• 极化表面积: 67.8 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: 0
• Log P: 2.28
• LOG S: -3.88
• 极化表面积: 67.8 Å^2
• 可自由旋转的化学键: 3