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

• ChemBase编号: 721577
• 分子式: C22H24FN3
• 平均质量: 349.4444632
• 单一同位素质量: 349.195426
• SMILES: n1c2c(F)cccc2ccc1CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H24FN3/c1-17-4-2-5-18(14-17)15-25-10-12-26(13-11-25)16-20-9-8-19-6-3-7-21(23)22(19)24-20/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: CLUQGNPVMLCHQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8978838
• LogD (pH = 7.4): 3.6638875
• Log P: 4.381485
• 摩尔折射率: 103.9201 cm^3
• 极化性: 41.375618 Å^3
• 极化表面积: 19.37 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: 2.88
• LOG S: -3.2
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4