4-(5-fluoro-2-methylbenzoyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 749887
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)c2c(ccc(c2)F)C)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cc(F)ccc1C)C
• InChI: InChI=1S/C17H23FN2O2/c1-11(2)10-19-7-8-20(13(4)16(19)21)17(22)15-9-14(18)6-5-12(15)3/h5-6,9,11,13H,7-8,10H2,1-4H3
• InChIKey: NXRRMAKOCIAOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methylbenzoyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(5-fluoro-2-methylbenzoyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-(5-fluoro-2-methylbenzoyl)-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.625937
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6872969
• LogD (pH = 7.4): 2.6872969
• Log P: 2.6872969
• 摩尔折射率: 84.1567 cm^3
• 极化性: 31.66407 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3