2-methyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}quinoline

• ChemBase编号: 634135
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(N2CCN(Cc3ncccc3C)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H24N4/c1-16-6-5-9-22-20(16)15-24-10-12-25(13-11-24)21-14-17(2)23-19-8-4-3-7-18(19)21/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: HLBPOPWLKHLXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}quinoline
• IUPAC传统名: 2-methyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}quinoline
• 别名: 2-methyl-4-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0546703
• LogD (pH = 7.4): 1.9961271
• Log P: 3.319128
• 摩尔折射率: 102.0242 cm^3
• 极化性: 40.381916 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.1
• LOG S: -1.96
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3