3-butyl-1-methyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one

• ChemBase编号: 706530
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c1-3-4-9-14-16(24)21(2)10-11-22(14)15(23)12-7-5-6-8-13(12)17(18,19)20/h5-8,14H,3-4,9-11H2,1-2H3
• InChIKey: AGRARMNMTNWHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[2-(trifluoromethyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088978
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0763786
• LogD (pH = 7.4): 3.0763786
• Log P: 3.0763786
• 摩尔折射率: 84.8546 cm^3
• 极化性: 31.344948 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.77
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5