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

• ChemBase编号: 629597
• 分子式: C18H22F3NO3
• 平均质量: 357.3673896
• 单一同位素质量: 357.15517823
• SMILES: N1(C(=O)C2CCOCC2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C18H22F3NO3/c19-18(20,21)15-3-1-2-13(10-15)11-16-12-22(6-9-25-16)17(23)14-4-7-24-8-5-14/h1-3,10,14,16H,4-9,11-12H2
• InChIKey: WQCSDLPXUKZUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxane-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(oxane-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• LogD (pH = 5.5): 2.5703185
• LogD (pH = 7.4): 2.570319
• Log P: 2.570319
• 摩尔折射率: 87.096 cm^3
• 极化性: 32.851337 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0