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

• ChemBase编号: 638458
• 分子式: C15H19F3N2O
• 平均质量: 300.3193696
• 单一同位素质量: 300.1449479
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)CN1CC(C1)N1CCOCC1)(F)F
• InChI: InChI=1S/C15H19F3N2O/c16-15(17,18)13-3-1-2-12(8-13)9-19-10-14(11-19)20-4-6-21-7-5-20/h1-3,8,14H,4-7,9-11H2
• InChIKey: IKBYHIDFIBVZTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1598383
• LogD (pH = 7.4): 2.3830564
• Log P: 2.4808772
• 摩尔折射率: 75.3692 cm^3
• 极化性: 28.37567 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.04
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4