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

• ChemBase编号: 551657
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3O3/c1-22(8-9-24)15(25)10-14-16(26)21-6-7-23(14)11-12-4-2-3-5-13(12)17(18,19)20/h2-5,14,24H,6-11H2,1H3,(H,21,26)
• InChIKey: ZRYBKUMCJGXHGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.612489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.017453957
• LogD (pH = 7.4): 0.38544846
• Log P: 0.39294273
• 摩尔折射率: 89.8461 cm^3
• 极化性: 33.762634 Å^3
• 极化表面积: 72.88 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: 1.97
• LOG S: -0.13
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6