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

• ChemBase编号: 644699
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2/c1-12(2)23(3)16(25)10-15-17(26)22-8-9-24(15)11-13-6-4-5-7-14(13)18(19,20)21/h4-7,12,15H,8-11H2,1-3H3,(H,22,26)
• InChIKey: CDCYIUCNUHOVSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.738737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4988055
• LogD (pH = 7.4): 1.849461
• Log P: 1.8564277
• 摩尔折射率: 92.7212 cm^3
• 极化性: 34.887478 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: 3.01
• LOG S: -1.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4