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

• ChemBase编号: 855522
• 分子式: C18H16F2N2O2
• 平均质量: 330.3286464
• 单一同位素质量: 330.1179842
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(c(ccc1F)C)F
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C18H16F2N2O2/c1-12-7-8-14(19)16(17(12)20)18(24)21-9-10-22(15(23)11-21)13-5-3-2-4-6-13/h2-8H,9-11H2,1H3
• InChIKey: VLEBLWORPZBKQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291728
• 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: 31.759972 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: 0.92
• LOG S: -2.4
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2