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

• ChemBase编号: 605278
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)CC=C
• InChI: InChI=1S/C20H24F3N3O2/c1-3-10-25(11-4-2)18(27)13-17-19(28)24-9-12-26(17)14-15-7-5-6-8-16(15)20(21,22)23/h3-8,17H,1-2,9-14H2,(H,24,28)
• InChIKey: REBFTDLABFCUID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.803863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1577237
• LogD (pH = 7.4): 2.537697
• Log P: 2.5455444
• 摩尔折射率: 101.8792 cm^3
• 极化性: 38.030293 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -1.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8