4-cyclobutanecarbonyl-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 413570
• 分子式: C17H20F3NO2
• 平均质量: 327.3414096
• 单一同位素质量: 327.14461355
• SMILES: N1(C(=O)C2CCC2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)C1CCC1
• InChI: InChI=1S/C17H20F3NO2/c18-17(19,20)14-6-1-3-12(9-14)10-15-11-21(7-8-23-15)16(22)13-4-2-5-13/h1,3,6,9,13,15H,2,4-5,7-8,10-11H2
• InChIKey: VXIOJXUTSUQENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-cyclobutanecarbonyl-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(cyclobutylcarbonyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3736777
• LogD (pH = 7.4): 3.3736782
• Log P: 3.3736782
• 摩尔折射率: 80.3455 cm^3
• 极化性: 30.276875 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.16
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3