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

• ChemBase编号: 447387
• 分子式: C23H26F3N3O2
• 平均质量: 433.4666496
• 单一同位素质量: 433.19771175
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1ccccc1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O2/c1-28(12-10-17-6-3-2-4-7-17)21(30)15-20-22(31)27-11-13-29(20)16-18-8-5-9-19(14-18)23(24,25)26/h2-9,14,20H,10-13,15-16H2,1H3,(H,27,31)
• InChIKey: FZWJKCPHXAEOSV-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-phenylethyl)acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(2-phenylethyl)acetamide
• 别名: N-methyl-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.736756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8072674
• LogD (pH = 7.4): 3.0910199
• Log P: 3.096179
• 摩尔折射率: 112.9214 cm^3
• 极化性: 42.547367 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -3.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7