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

• ChemBase编号: 492003
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(c2c(nc(c1)C)cccc2)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: Cc1cc(CN2CCN(CC2)c2ccncc2)c2c(n1)cccc2
• InChI: InChI=1S/C20H22N4/c1-16-14-17(19-4-2-3-5-20(19)22-16)15-23-10-12-24(13-11-23)18-6-8-21-9-7-18/h2-9,14H,10-13,15H2,1H3
• InChIKey: ASXMQWFLSHEFHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8134158
• LogD (pH = 7.4): 1.1082107
• Log P: 2.7242348
• 摩尔折射率: 97.5052 cm^3
• 极化性: 38.617752 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: 2.75
• LOG S: -3.17
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3