N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-6-oxopiperazine-2-carboxamide

• ChemBase编号: 440523
• 分子式: C15H20FN3O2
• 平均质量: 293.3366032
• 单一同位素质量: 293.15395512
• SMILES: N1C(C(=O)NC(Cc2ccc(F)cc2)(C)C)CNCC1=O
• Canonical SMILES: O=C(C1CNCC(=O)N1)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C15H20FN3O2/c1-15(2,7-10-3-5-11(16)6-4-10)19-14(21)12-8-17-9-13(20)18-12/h3-6,12,17H,7-9H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: FSZCHQZGQLGHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-6-oxopiperazine-2-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-6-oxopiperazine-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-6-oxopiperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.770024
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.40751103
• LogD (pH = 7.4): 0.45342955
• Log P: 0.48997435
• 摩尔折射率: 76.7177 cm^3
• 极化性: 29.811323 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.0
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4