2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 639796
• 分子式: C16H17F6N3O2
• 平均质量: 397.3154992
• 单一同位素质量: 397.12249612
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(F)(F)F)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCC(F)(F)F
• InChI: InChI=1S/C16H17F6N3O2/c17-15(18,19)9-24-13(26)7-12-14(27)23-5-6-25(12)8-10-3-1-2-4-11(10)16(20,21)22/h1-4,12H,5-9H2,(H,23,27)(H,24,26)
• InChIKey: ZBYTUNRGFMQBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.637035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4821188
• LogD (pH = 7.4): 1.7855992
• Log P: 1.8144649
• 摩尔折射率: 84.1072 cm^3
• 极化性: 30.921259 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -2.16
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5