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

• ChemBase编号: 738928
• 分子式: C19H26F3N3O3
• 平均质量: 401.4232496
• 单一同位素质量: 401.19262637
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(OC(F)(F)F)ccc1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C19H26F3N3O3/c1-18(2,3)12-25-8-7-23-17(27)15(25)10-16(26)24-11-13-5-4-6-14(9-13)28-19(20,21)22/h4-6,9,15H,7-8,10-12H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: MCTNSUSLGYTAKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7583685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2454157
• LogD (pH = 7.4): 2.785098
• Log P: 3.0349357
• 摩尔折射率: 93.896 cm^3
• 极化性: 37.463196 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: 4.04
• LOG S: -2.16
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7