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

• ChemBase编号: 463598
• 分子式: C18H22F3N3O3
• 平均质量: 385.3807896
• 单一同位素质量: 385.16132624
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCO1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O3/c19-18(20,21)14-6-2-1-5-13(14)12-23-9-7-22-17(26)15(23)11-16(25)24-8-3-4-10-27-24/h1-2,5-6,15H,3-4,7-12H2,(H,22,26)
• InChIKey: HLZPLQZKQIQZKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.599136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3487715
• LogD (pH = 7.4): 1.6347216
• Log P: 1.6399451
• 摩尔折射率: 92.445 cm^3
• 极化性: 34.943893 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: 3.31
• LOG S: -1.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4