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

• ChemBase编号: 825278
• 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(Cc2cc(C(F)(F)F)ccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCOCC1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O3/c1-25(16-5-9-29-10-6-16)18(27)12-17-19(28)24-7-8-26(17)13-14-3-2-4-15(11-14)20(21,22)23/h2-4,11,16-17H,5-10,12-13H2,1H3,(H,24,28)
• InChIKey: WSTQBVITPZRVLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.0442308
• 摩尔折射率: 102.0293 cm^3
• 极化性: 38.576138 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
• Acid pKa: 12.725793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76889867
• LogD (pH = 7.4): 1.039396

Provided by Chembridge

• Log P: 1.8
• LOG S: -1.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1