1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethan-1-one

• ChemBase编号: 369176
• 分子式: C14H16F3NO2
• 平均质量: 287.2775496
• 单一同位素质量: 287.11331342
• SMILES: C(c1cc(CC2CN(C(=O)C)CCO2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO2/c1-10(19)18-5-6-20-13(9-18)8-11-3-2-4-12(7-11)14(15,16)17/h2-4,7,13H,5-6,8-9H2,1H3
• InChIKey: YKKLJPSTQZFIIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethanone
• 别名: 4-acetyl-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): 2.1493132
• LogD (pH = 7.4): 2.1493132
• Log P: 2.1493132
• 摩尔折射率: 68.3453 cm^3
• 极化性: 25.534048 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.87
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2