1-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 317482
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C22H26N4O2/c1-17-19(26-10-6-5-9-21(26)23-17)15-22(27)25-13-11-24(12-14-25)16-18-7-3-4-8-20(18)28-2/h3-10H,11-16H2,1-2H3
• InChIKey: AIDMJCVEGCZILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-{2-[4-(2-methoxybenzyl)piperazin-1-yl]-2-oxoethyl}-2-methylimidazo[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): -0.29272074
• LogD (pH = 7.4): 1.4145985
• Log P: 1.5029999
• 摩尔折射率: 110.4545 cm^3
• 极化性: 42.054893 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5