3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 670751
• 分子式: C18H21F3N4O3
• 平均质量: 398.3795496
• 单一同位素质量: 398.15657521
• SMILES: C(C(=O)N1CC(=O)NCC1)C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O3/c19-18(20,21)13-4-2-1-3-12(13)10-24-7-6-23-17(28)14(24)9-16(27)25-8-5-22-15(26)11-25/h1-4,14H,5-11H2,(H,22,26)(H,23,28)
• InChIKey: LJYMLWAYONROSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-4-[2-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.544306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.566285
• LogD (pH = 7.4): -0.20117356
• Log P: -0.19376345
• 摩尔折射率: 94.3883 cm^3
• 极化性: 35.5146 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.17
• LOG S: 0.88
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4