4,4,4-trifluoro-1-[2-(3-phenylpropyl)morpholin-4-yl]butan-1-one

• ChemBase编号: 576848
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: N1(C(=O)CCC(F)(F)F)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCCc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C17H22F3NO2/c18-17(19,20)10-9-16(22)21-11-12-23-15(13-21)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2
• InChIKey: QAEZKOFLCWFCIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[2-(3-phenylpropyl)morpholin-4-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[2-(3-phenylpropyl)morpholin-4-yl]butan-1-one
• 别名: 2-(3-phenylpropyl)-4-(4,4,4-trifluorobutanoyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.495868
• LogD (pH = 7.4): 3.4958682
• Log P: 3.4958682
• 摩尔折射率: 81.5848 cm^3
• 极化性: 30.92577 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.33
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6