4-[(3-acetylphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 502777
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)CN(Cc2cc(C(=O)C)ccc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H24N2O2/c1-16-6-8-18(9-7-16)14-23-11-10-22(15-21(23)25)13-19-4-3-5-20(12-19)17(2)24/h3-9,12H,10-11,13-15H2,1-2H3
• InChIKey: DWVNGWQAHIUQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-acetylphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(3-acetylphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(3-acetylbenzyl)-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.060507
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.480686
• LogD (pH = 7.4): 2.6543217
• Log P: 2.6570525
• 摩尔折射率: 100.3885 cm^3
• 极化性: 38.48013 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.78
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5