4-(3-acetylbenzoyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 533289
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C18H24N2O3/c1-12(2)11-19-8-9-20(13(3)17(19)22)18(23)16-7-5-6-15(10-16)14(4)21/h5-7,10,12-13H,8-9,11H2,1-4H3
• InChIKey: FNKCHWATHWKCCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.882564
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.588821
• LogD (pH = 7.4): 1.588821
• Log P: 1.588821
• 摩尔折射率: 89.3019 cm^3
• 极化性: 33.955666 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 0.99
• LOG S: -2.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4