8-methoxy-2-methyl-5-[2-(piperazin-1-yl)phenyl]quinoline

• ChemBase编号: 758059
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(c2c(nc(cc2)C)c(cc1)OC)c1c(N2CCNCC2)cccc1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccccc1N1CCNCC1
• InChI: InChI=1S/C21H23N3O/c1-15-7-8-18-16(9-10-20(25-2)21(18)23-15)17-5-3-4-6-19(17)24-13-11-22-12-14-24/h3-10,22H,11-14H2,1-2H3
• InChIKey: IYHXNEJCGWUGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-[2-(piperazin-1-yl)phenyl]quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-[2-(piperazin-1-yl)phenyl]quinoline
• 别名: 8-methoxy-2-methyl-5-(2-piperazin-1-ylphenyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3234125
• LogD (pH = 7.4): 1.8527153
• Log P: 3.3239403
• 摩尔折射率: 101.3542 cm^3
• 极化性: 41.618015 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.06
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 3