1-(4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)-2-phenoxyethan-1-one

• ChemBase编号: 644618
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-16-7-8-25-14-18(22-19(25)13-16)21(27)24-11-9-23(10-12-24)20(26)15-28-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: ZPYUWXKYNVALHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)-2-phenoxyethan-1-one
• IUPAC传统名: 1-(4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)-2-phenoxyethanone
• 别名: 7-methyl-2-{[4-(phenoxyacetyl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 16.56279
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.542934
• LogD (pH = 7.4): 1.5476704
• Log P: 1.547731
• 摩尔折射率: 105.7608 cm^3
• 极化性: 39.70731 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.31
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4