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

• ChemBase编号: 470899
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=C)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CC(=C)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-12(2)10-23-16(25)9-15-17(26)22-7-8-24(15)11-13-5-3-4-6-14(13)18(19,20)21/h3-6,15H,1,7-11H2,2H3,(H,22,26)(H,23,25)
• InChIKey: XBWPODKPLGSLHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.689711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4876622
• LogD (pH = 7.4): 1.8273274
• Log P: 1.8339797
• 摩尔折射率: 92.1018 cm^3
• 极化性: 34.63602 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -1.67
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6