2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 491139
• 分子式: C17H22F3N3O4
• 平均质量: 389.3694896
• 单一同位素质量: 389.15624086
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(F)(F)F)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCC(F)(F)F
• InChI: InChI=1S/C17H22F3N3O4/c1-26-13-4-3-11(7-14(13)27-2)9-23-6-5-21-16(25)12(23)8-15(24)22-10-17(18,19)20/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: QTGXUPKWZHIDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11502891
• LogD (pH = 7.4): 0.6069462
• Log P: 0.6212739
• 摩尔折射率: 91.0599 cm^3
• 极化性: 34.581577 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.632907

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -1.48
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5