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

• ChemBase编号: 367312
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(c2ncccc2C)CCN(Cc2nc3c(OC)cccc3cc2)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H24N4O/c1-16-5-4-10-22-21(16)25-13-11-24(12-14-25)15-18-9-8-17-6-3-7-19(26-2)20(17)23-18/h3-10H,11-15H2,1-2H3
• InChIKey: ZVZLAWLBLUFLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}quinoline
• IUPAC传统名: 8-methoxy-2-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}quinoline
• 别名: 8-methoxy-2-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9736451
• LogD (pH = 7.4): 3.549758
• Log P: 3.6245441
• 摩尔折射率: 104.2094 cm^3
• 极化性: 41.109608 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.67
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3