{[6-(3-chloro-5-fluorophenyl)pyridin-3-yl]methyl}dimethylamine

• ChemBase编号: 702737
• 分子式: C14H14ClFN2
• 平均质量: 264.7257632
• 单一同位素质量: 264.08295436
• SMILES: n1c(c2cc(cc(c2)Cl)F)ccc(c1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(nc1)c1cc(F)cc(c1)Cl)C
• InChI: InChI=1S/C14H14ClFN2/c1-18(2)9-10-3-4-14(17-8-10)11-5-12(15)7-13(16)6-11/h3-8H,9H2,1-2H3
• InChIKey: BWNNVXPJWZBZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(3-chloro-5-fluorophenyl)pyridin-3-yl]methyl}dimethylamine
• IUPAC传统名: {[6-(3-chloro-5-fluorophenyl)pyridin-3-yl]methyl}dimethylamine
• 别名: 1-[6-(3-chloro-5-fluorophenyl)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): 0.78685266
• LogD (pH = 7.4): 2.5600955
• Log P: 3.4767926
• 摩尔折射率: 72.2292 cm^3
• 极化性: 28.942633 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: 2.54
• LOG S: -2.29
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3