2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 859719
• 分子式: C16H21F4N3O
• 平均质量: 347.3510528
• 单一同位素质量: 347.16207519
• SMILES: C(=O)(N1CCN(CC(F)(F)F)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)CC(F)(F)F)c1cccc(c1)F)C
• InChI: InChI=1S/C16H21F4N3O/c1-21(2)14(12-4-3-5-13(17)10-12)15(24)23-8-6-22(7-9-23)11-16(18,19)20/h3-5,10,14H,6-9,11H2,1-2H3
• InChIKey: MKVRUQDOFCNHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(2,2,2-trifluoroethyl)-1-piperazinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72513723
• LogD (pH = 7.4): 2.057131
• Log P: 2.1899095
• 摩尔折射率: 83.7628 cm^3
• 极化性: 31.269989 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5