1-(4-methylphenyl)-4-(2,3,6-trifluorobenzoyl)piperazin-2-one

• ChemBase编号: 773856
• 分子式: C18H15F3N2O2
• 平均质量: 348.3191096
• 单一同位素质量: 348.10856239
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(c(ccc1F)F)F
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H15F3N2O2/c1-11-2-4-12(5-3-11)23-9-8-22(10-15(23)24)18(25)16-13(19)6-7-14(20)17(16)21/h2-7H,8-10H2,1H3
• InChIKey: XNNCYPNSLITJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-(2,3,6-trifluorobenzoyl)piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-(2,3,6-trifluorobenzoyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-(2,3,6-trifluorobenzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294845
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8175917
• LogD (pH = 7.4): 2.8175917
• Log P: 2.8175917
• 摩尔折射率: 86.129 cm^3
• 极化性: 31.532393 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2