2-methyl-5-[2-(piperazin-1-ylmethyl)phenyl]quinoline

• ChemBase编号: 611288
• 分子式: C21H23N3
• 平均质量: 317.42742
• 单一同位素质量: 317.18919775
• SMILES: c1(c2c(nc(cc2)C)ccc1)c1c(CN2CCNCC2)cccc1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1ccccc1CN1CCNCC1
• InChI: InChI=1S/C21H23N3/c1-16-9-10-20-19(7-4-8-21(20)23-16)18-6-3-2-5-17(18)15-24-13-11-22-12-14-24/h2-10,22H,11-15H2,1H3
• InChIKey: LNEQYMUIHCIGKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19387993
• LogD (pH = 7.4): 1.2559066
• Log P: 3.3149643
• 摩尔折射率: 99.0051 cm^3
• 极化性: 41.43363 Å^3
• 极化表面积: 28.16 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: 3.44
• LOG S: -3.44
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 3