8-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}quinoline

• ChemBase编号: 729179
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(c2ncccc2ccc1)c1ncc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1cccc2c1nccc2
• InChI: InChI=1S/C20H22N4/c1-23-10-12-24(13-11-23)15-16-7-8-19(22-14-16)18-6-2-4-17-5-3-9-21-20(17)18/h2-9,14H,10-13,15H2,1H3
• InChIKey: GXFQBPREQMBQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}quinoline
• IUPAC传统名: 8-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}quinoline
• 别名: 8-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.072762735
• LogD (pH = 7.4): 1.8525825
• Log P: 2.7348201
• 摩尔折射率: 97.1794 cm^3
• 极化性: 40.559063 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: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -0.89
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3