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

• ChemBase编号: 644502
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-15-7-8-19-22-18(13-24(19)11-15)20(25)23-10-4-6-17(12-23)26-14-16-5-2-3-9-21-16/h2-3,5,7-9,11,13,17H,4,6,10,12,14H2,1H3
• InChIKey: QRBYZIKCFOHMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 6-methyl-2-{[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): 1.9466305
• LogD (pH = 7.4): 1.9634583
• Log P: 1.9636751
• 摩尔折射率: 99.6656 cm^3
• 极化性: 37.59776 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: 1.11
• LOG S: -1.4
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4