{[6-(6-fluoroquinolin-8-yl)pyridin-3-yl]methyl}dimethylamine

• ChemBase编号: 458948
• 分子式: C17H16FN3
• 平均质量: 281.3274432
• 单一同位素质量: 281.13282575
• SMILES: c1(c2c(cc(c1)F)cccn2)c1ncc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(nc1)c1cc(F)cc2c1nccc2)C
• InChI: InChI=1S/C17H16FN3/c1-21(2)11-12-5-6-16(20-10-12)15-9-14(18)8-13-4-3-7-19-17(13)15/h3-10H,11H2,1-2H3
• InChIKey: XFRQLPJSDQHCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(6-fluoroquinolin-8-yl)pyridin-3-yl]methyl}dimethylamine
• IUPAC传统名: {[6-(6-fluoroquinolin-8-yl)pyridin-3-yl]methyl}dimethylamine
• 别名: 1-[6-(6-fluoroquinolin-8-yl)pyridin-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36627504
• LogD (pH = 7.4): 2.140878
• Log P: 3.0304024
• 摩尔折射率: 81.3457 cm^3
• 极化性: 33.77168 Å^3
• 极化表面积: 29.02 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: 1.54
• LOG S: -1.56
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3