2-{[(1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 418245
• 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)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2n(c1)c(c(n2)C)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-15-8-9-19-23-16(2)20(25(19)12-15)21(26)24-11-5-7-18(13-24)27-14-17-6-3-4-10-22-17/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3
• InChIKey: BMWDXAMJDVCTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2,6-dimethyl-3-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5005771
• LogD (pH = 7.4): 1.6273316
• Log P: 1.6291962
• 摩尔折射率: 104.5066 cm^3
• 极化性: 39.360844 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.14
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4