N-methyl-N-(oxan-4-yl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 446376
• 分子式: C20H26F3N3O3
• 平均质量: 413.4339496
• 单一同位素质量: 413.19262637
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCOCC1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O3/c1-25(15-6-10-29-11-7-15)18(27)12-17-19(28)24-8-9-26(17)13-14-4-2-3-5-16(14)20(21,22)23/h2-5,15,17H,6-13H2,1H3,(H,24,28)
• InChIKey: BGMYMPAHDZYWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-4-yl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-(oxan-4-yl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-methyl-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.725813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68660897
• LogD (pH = 7.4): 1.037265
• Log P: 1.0442308
• 摩尔折射率: 102.0293 cm^3
• 极化性: 38.57615 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5