{[6-(4-fluoro-3-methylphenyl)pyridin-3-yl]methyl}dimethylamine

• ChemBase编号: 659802
• 分子式: C15H17FN2
• 平均质量: 244.3072832
• 单一同位素质量: 244.13757677
• SMILES: n1c(c2cc(c(cc2)F)C)ccc(c1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(nc1)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C15H17FN2/c1-11-8-13(5-6-14(11)16)15-7-4-12(9-17-15)10-18(2)3/h4-9H,10H2,1-3H3
• InChIKey: IXMOCTUGPPIAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(4-fluoro-3-methylphenyl)pyridin-3-yl]methyl}dimethylamine
• IUPAC传统名: {[6-(4-fluoro-3-methylphenyl)pyridin-3-yl]methyl}dimethylamine
• 别名: 1-[6-(4-fluoro-3-methylphenyl)pyridin-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6831942
• LogD (pH = 7.4): 2.4559493
• Log P: 3.3861692
• 摩尔折射率: 72.4656 cm^3
• 极化性: 28.871153 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.35
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3