4-(3,4-difluorobenzoyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 664345
• 分子式: C18H16F2N2O2
• 平均质量: 330.3286464
• 单一同位素质量: 330.1179842
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N2O2/c1-12-2-5-14(6-3-12)22-9-8-21(11-17(22)23)18(24)13-4-7-15(19)16(20)10-13/h2-7,10H,8-9,11H2,1H3
• InChIKey: JJEAAXAUANXSPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 14.294955
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6748898
• LogD (pH = 7.4): 2.6748898
• Log P: 2.6748898
• 摩尔折射率: 85.9126 cm^3
• 极化性: 31.75233 Å^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.32