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

• ChemBase编号: 362155
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(F)(F)F)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCC(F)(F)F
• InChI: InChI=1S/C17H22F3N3O3/c1-2-26-14-6-4-3-5-12(14)10-23-8-7-21-16(25)13(23)9-15(24)22-11-17(18,19)20/h3-6,13H,2,7-11H2,1H3,(H,21,25)(H,22,24)
• InChIKey: RLWLAHLPRYLEPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.892653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5347684
• LogD (pH = 7.4): 1.1183277
• Log P: 1.1357532
• 摩尔折射率: 89.3453 cm^3
• 极化性: 33.829655 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: 1.06
• LOG S: -2.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8