4-(1-{[2-(trifluoromethoxy)phenyl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 863766
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: N1(CC(N2CCOCC2)C1)Cc1c(OC(F)(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CN1CC(C1)N1CCOCC1)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c16-15(17,18)22-14-4-2-1-3-12(14)9-19-10-13(11-19)20-5-7-21-8-6-20/h1-4,13H,5-11H2
• InChIKey: HGJXIIIPSPGNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(trifluoromethoxy)phenyl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[2-(trifluoromethoxy)phenyl]methyl}azetidin-3-yl)morpholine
• 别名: 4-{1-[2-(trifluoromethoxy)benzyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9305061
• LogD (pH = 7.4): 2.974287
• Log P: 3.0341403
• 摩尔折射率: 72.4658 cm^3
• 极化性: 29.132456 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.48
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5