3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 349210
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCO1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O3/c18-17(19,20)13-4-1-3-12(9-13)11-22-7-5-21-16(25)14(22)10-15(24)23-6-2-8-26-23/h1,3-4,9,14H,2,5-8,10-11H2,(H,21,25)
• InChIKey: JRLNAFAXAJZIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-(2-isoxazolidinyl)-2-oxoethyl]-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.5288725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9015745
• LogD (pH = 7.4): 1.1189427
• Log P: 1.1225824
• 摩尔折射率: 87.8004 cm^3
• 极化性: 33.131584 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -1.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4