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

• ChemBase编号: 468589
• 分子式: C23H26F3N3O3
• 平均质量: 449.4660496
• 单一同位素质量: 449.19262637
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCOc1ccccc1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O3/c1-28(12-13-32-19-8-3-2-4-9-19)21(30)15-20-22(31)27-10-11-29(20)16-17-6-5-7-18(14-17)23(24,25)26/h2-9,14,20H,10-13,15-16H2,1H3,(H,27,31)
• InChIKey: UWCGAWCPBZEFQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.514145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4381764
• LogD (pH = 7.4): 2.7219205
• Log P: 2.7270944
• 摩尔折射率: 114.106 cm^3
• 极化性: 43.273262 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -2.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8