{[6-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)pyridin-3-yl]methyl}dimethylamine

• ChemBase编号: 719803
• 分子式: C15H14F2N2O2
• 平均质量: 292.2806664
• 单一同位素质量: 292.10233414
• SMILES: C1(Oc2c(O1)ccc(c2)c1ncc(CN(C)C)cc1)(F)F
• Canonical SMILES: CN(Cc1ccc(nc1)c1ccc2c(c1)OC(O2)(F)F)C
• InChI: InChI=1S/C15H14F2N2O2/c1-19(2)9-10-3-5-12(18-8-10)11-4-6-13-14(7-11)21-15(16,17)20-13/h3-8H,9H2,1-2H3
• InChIKey: JIVJAZXFPNHZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)pyridin-3-yl]methyl}dimethylamine
• IUPAC传统名: {[6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-3-yl]methyl}dimethylamine
• 别名: 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0477432
• LogD (pH = 7.4): 2.820684
• Log P: 3.7460237
• 摩尔折射率: 71.0448 cm^3
• 极化性: 29.291094 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.1
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3