N-ethyl-N-(2-hydroxyethyl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 516200
• 分子式: C18H24F3N3O3
• 平均质量: 387.3966696
• 单一同位素质量: 387.1769763
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)CC
• InChI: InChI=1S/C18H24F3N3O3/c1-2-23(9-10-25)16(26)11-15-17(27)22-7-8-24(15)12-13-5-3-4-6-14(13)18(19,20)21/h3-6,15,25H,2,7-12H2,1H3,(H,22,27)
• InChIKey: AQKYNSYJLXZDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.679753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3921274
• LogD (pH = 7.4): 0.7427804
• Log P: 0.7497507
• 摩尔折射率: 94.5947 cm^3
• 极化性: 35.57674 Å^3
• 极化表面积: 72.88 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: 2.49
• LOG S: -0.9
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6