2-butyl-N-(5-fluoro-2-methylphenyl)-4-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 862644
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)Nc2cc(ccc2C)F)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C17H24FN3O2/c1-4-5-6-15-16(22)20(3)9-10-21(15)17(23)19-14-11-13(18)8-7-12(14)2/h7-8,11,15H,4-6,9-10H2,1-3H3,(H,19,23)
• InChIKey: WZTVUEXFSQYCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-(5-fluoro-2-methylphenyl)-4-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-N-(5-fluoro-2-methylphenyl)-4-methyl-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-N-(5-fluoro-2-methylphenyl)-4-methyl-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.904302
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9081779
• LogD (pH = 7.4): 2.9081767
• Log P: 2.9081779
• 摩尔折射率: 88.5998 cm^3
• 极化性: 33.014862 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4