4-(2,3-difluoro-6-methoxybenzoyl)-1-phenylpiperazin-2-one

• ChemBase编号: 698817
• 分子式: C18H16F2N2O3
• 平均质量: 346.3280464
• 单一同位素质量: 346.11289882
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCN(C(=O)C1)c1ccccc1)F)F
• InChI: InChI=1S/C18H16F2N2O3/c1-25-14-8-7-13(19)17(20)16(14)18(24)21-9-10-22(15(23)11-21)12-5-3-2-4-6-12/h2-8H,9-11H2,1H3
• InChIKey: MREMKAWXGWKNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-difluoro-6-methoxybenzoyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(2,3-difluoro-6-methoxybenzoyl)-1-phenylpiperazin-2-one
• 别名: 4-(2,3-difluoro-6-methoxybenzoyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291732
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0037973
• LogD (pH = 7.4): 2.003797
• Log P: 2.0037973
• 摩尔折射率: 87.3346 cm^3
• 极化性: 32.558033 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3