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

• ChemBase编号: 548414
• 分子式: C16H21F4N3O
• 平均质量: 347.3510528
• 单一同位素质量: 347.16207519
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCN(CC1)CC(F)(F)F)C
• InChI: InChI=1S/C16H21F4N3O/c1-21(2)14(12-5-3-4-6-13(12)17)15(24)23-9-7-22(8-10-23)11-16(18,19)20/h3-6,14H,7-11H2,1-2H3
• InChIKey: ZHGFBLSFTMLZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
• 别名: 1-(2-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): 1.3175654
• LogD (pH = 7.4): 2.1559224
• Log P: 2.1899095
• 摩尔折射率: 83.7628 cm^3
• 极化性: 31.269825 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