2-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-8-methoxyquinoline

• ChemBase编号: 757178
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1c2c(OC)cccc2ccc1CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O/c1-26-20-4-2-3-16-5-8-18(23-21(16)20)15-24-11-13-25(14-12-24)19-9-6-17(22)7-10-19/h2-10H,11-15H2,1H3
• InChIKey: XKHJIUDKHMYRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-8-methoxyquinoline
• IUPAC传统名: 2-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-8-methoxyquinoline
• 别名: 2-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.648219
• LogD (pH = 7.4): 3.7972696
• Log P: 3.8770397
• 摩尔折射率: 101.228 cm^3
• 极化性: 39.86123 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.73
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3