4-(2-methoxy-2-phenylacetyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 757361
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)C(c2ccccc2)OC)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: COC(C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-16-8-10-17(11-9-16)14-22-12-13-23(15-19(22)24)21(25)20(26-2)18-6-4-3-5-7-18/h3-11,20H,12-15H2,1-2H3
• InChIKey: TULXUWLDTDATPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-2-phenylacetyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-methoxy-2-phenylacetyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[methoxy(phenyl)acetyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.412874
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.364134
• LogD (pH = 7.4): 2.364134
• Log P: 2.364134
• 摩尔折射率: 100.4556 cm^3
• 极化性: 38.789803 Å^3
• 极化表面积: 49.85 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: 3.12
• LOG S: -4.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5