1-[2-(2,2-diphenylethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 346209
• 分子式: C22H24F3NO2
• 平均质量: 391.4266696
• 单一同位素质量: 391.17591367
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC(c1ccccc1)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C22H24F3NO2/c23-22(24,25)12-11-21(27)26-13-14-28-19(16-26)15-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2
• InChIKey: HVISBMREAKBQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,2-diphenylethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[2-(2,2-diphenylethyl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one
• 别名: 2-(2,2-diphenylethyl)-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): 4.472122
• LogD (pH = 7.4): 4.4721227
• Log P: 4.4721227
• 摩尔折射率: 101.6274 cm^3
• 极化性: 38.58457 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: 3.56
• LOG S: -5.35
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6