{3-[3-(4-fluorophenoxy)azetidin-1-yl]-2,2-dimethylpropyl}dimethylamine

• ChemBase编号: 449749
• 分子式: C16H25FN2O
• 平均质量: 280.3809032
• 单一同位素质量: 280.19509165
• SMILES: N1(CC(CN(C)C)(C)C)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: CN(CC(CN1CC(C1)Oc1ccc(cc1)F)(C)C)C
• InChI: InChI=1S/C16H25FN2O/c1-16(2,11-18(3)4)12-19-9-15(10-19)20-14-7-5-13(17)6-8-14/h5-8,15H,9-12H2,1-4H3
• InChIKey: YTHQLDYYMDBQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[3-(4-fluorophenoxy)azetidin-1-yl]-2,2-dimethylpropyl}dimethylamine
• IUPAC传统名: {3-[3-(4-fluorophenoxy)azetidin-1-yl]-2,2-dimethylpropyl}dimethylamine
• 别名: 3-[3-(4-fluorophenoxy)azetidin-1-yl]-N,N,2,2-tetramethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.83157486
• LogD (pH = 7.4): 0.61356974
• Log P: 2.9154425
• 摩尔折射率: 80.1017 cm^3
• 极化性: 31.392412 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.63
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6