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

• ChemBase编号: 563932
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N1OCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCO1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O3/c18-17(19,20)13-5-2-1-4-12(13)11-22-8-6-21-16(25)14(22)10-15(24)23-7-3-9-26-23/h1-2,4-5,14H,3,6-11H2,(H,21,25)
• InChIKey: BFIXLPOFEBTQPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.528895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.831406
• LogD (pH = 7.4): 1.1173528
• Log P: 1.1225824
• 摩尔折射率: 87.8004 cm^3
• 极化性: 33.13159 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: -1.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4