2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 474355
• 分子式: C20H28F3N3O2
• 平均质量: 399.4504296
• 单一同位素质量: 399.21336181
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(C(F)(F)F)cccc1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H28F3N3O2/c1-19(2,3)13-26-11-10-25-18(28)16(26)12-17(27)24-9-8-14-6-4-5-7-15(14)20(21,22)23/h4-7,16H,8-13H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: HMFDAHGARJPQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.360486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.98582536
• LogD (pH = 7.4): 2.522626
• Log P: 2.770334
• 摩尔折射率: 101.5544 cm^3
• 极化性: 38.53264 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.08
• LOG S: -2.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7