N-ethyl-2-(4-{2-[2-(trifluoromethyl)phenyl]acetyl}piperazin-1-yl)acetamide

• ChemBase编号: 354236
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: C(c1c(CC(=O)N2CCN(CC(=O)NCC)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c1-2-21-15(24)12-22-7-9-23(10-8-22)16(25)11-13-5-3-4-6-14(13)17(18,19)20/h3-6H,2,7-12H2,1H3,(H,21,24)
• InChIKey: QHHRALRALQAMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{2-[2-(trifluoromethyl)phenyl]acetyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{2-[2-(trifluoromethyl)phenyl]acetyl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-(4-{[2-(trifluoromethyl)phenyl]acetyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.383131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8485717
• LogD (pH = 7.4): 1.2203317
• Log P: 1.2278965
• 摩尔折射率: 88.5571 cm^3
• 极化性: 33.069916 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.64
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6