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

• ChemBase编号: 570116
• 分子式: C16H20F3N3O3
• 平均质量: 359.3435096
• 单一同位素质量: 359.14567618
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(F)(F)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCC(F)(F)F
• InChI: InChI=1S/C16H20F3N3O3/c1-25-13-5-3-2-4-11(13)9-22-7-6-20-15(24)12(22)8-14(23)21-10-16(17,18)19/h2-5,12H,6-10H2,1H3,(H,20,24)(H,21,23)
• InChIKey: PYTIVBVIMVTIBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.947645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1267466
• LogD (pH = 7.4): 0.7590024
• Log P: 0.77894515
• 摩尔折射率: 84.5967 cm^3
• 极化性: 32.01805 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -1.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5