2-[2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)ethyl]pyridine

• ChemBase编号: 524832
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)c1nc2n(c1)cccc2C
• InChI: InChI=1S/C21H24N4O/c1-16-7-6-13-24-15-19(23-20(16)24)21(26)25-14-5-3-9-18(25)11-10-17-8-2-4-12-22-17/h2,4,6-8,12-13,15,18H,3,5,9-11,14H2,1H3
• InChIKey: LRDPAUGGBOAQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)ethyl]pyridine
• IUPAC传统名: 2-[2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)ethyl]pyridine
• 别名: 8-methyl-2-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9255385
• LogD (pH = 7.4): 2.9801595
• Log P: 2.9808934
• 摩尔折射率: 102.6775 cm^3
• 极化性: 38.74724 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.54
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4