1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-(2-phenylethyl)piperazine

• ChemBase编号: 446228
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N2CCN(CC2)CCc2ccccc2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-17-15-25-16-19(7-8-20(25)22-17)21(26)24-13-11-23(12-14-24)10-9-18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3
• InChIKey: BLTJDEOJGDJQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-(2-phenylethyl)piperazine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-(2-phenylethyl)piperazine
• 别名: 2-methyl-6-{[4-(2-phenylethyl)piperazin-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): -0.19777963
• LogD (pH = 7.4): 1.8308208
• Log P: 2.049166
• 摩尔折射率: 104.8174 cm^3
• 极化性: 39.253735 Å^3
• 极化表面积: 40.85 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: 1.94
• LOG S: -3.4
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4