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

• ChemBase编号: 830946
• 分子式: C17H20F3NO2
• 平均质量: 327.3414096
• 单一同位素质量: 327.14461355
• SMILES: C(c1cc(CC2CN(C(=O)CCC=C)CCO2)ccc1)(F)(F)F
• Canonical SMILES: C=CCCC(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3NO2/c1-2-3-7-16(22)21-8-9-23-15(12-21)11-13-5-4-6-14(10-13)17(18,19)20/h2,4-6,10,15H,1,3,7-9,11-12H2
• InChIKey: ZJKUDJMKILSTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)pent-4-en-1-one
• IUPAC传统名: 1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)pent-4-en-1-one
• 别名: 4-(4-pentenoyl)-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): 3.4349983
• LogD (pH = 7.4): 3.4349985
• Log P: 3.4349985
• 摩尔折射率: 82.2183 cm^3
• 极化性: 30.728312 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.34
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5