2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 408403
• 分子式: C18H24F3N3O3
• 平均质量: 387.3966696
• 单一同位素质量: 387.1769763
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(OC(F)(F)F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)OC(F)(F)F)C
• InChI: InChI=1S/C18H24F3N3O3/c1-12(2)11-24-7-6-22-17(26)15(24)9-16(25)23-10-13-4-3-5-14(8-13)27-18(19,20)21/h3-5,8,12,15H,6-7,9-11H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: BVEAERRVFLIJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[3-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.699757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72896546
• LogD (pH = 7.4): 2.3383763
• Log P: 2.656935
• 摩尔折射率: 89.4979 cm^3
• 极化性: 35.64621 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -2.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6