2-[2-(4-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperazin-1-yl)ethoxy]ethan-1-ol

• ChemBase编号: 707629
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(C(=O)N2CCN(CC2)CCOCCO)cn2c(nc(c2)C)cc1
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C17H24N4O3/c1-14-12-21-13-15(2-3-16(21)18-14)17(23)20-6-4-19(5-7-20)8-10-24-11-9-22/h2-3,12-13,22H,4-11H2,1H3
• InChIKey: MTZPLBRJWMHJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperazin-1-yl)ethoxy]ethan-1-ol
• IUPAC传统名: 2-[2-(4-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperazin-1-yl)ethoxy]ethanol
• 别名: 2-(2-{4-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]piperazin-1-yl}ethoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3796935
• LogD (pH = 7.4): -0.7796781
• Log P: -0.70104593
• 摩尔折射率: 92.7856 cm^3
• 极化性: 34.755554 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.1
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6