4-{2-[4-(hydroxymethyl)phenyl]acetyl}-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 357130
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O3/c1-15-3-9-19(10-4-15)23-12-16(2)22(13-21(23)26)20(25)11-17-5-7-18(14-24)8-6-17/h3-10,16,24H,11-14H2,1-2H3
• InChIKey: ZDBBZFANOGHAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(hydroxymethyl)phenyl]acetyl}-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[4-(hydroxymethyl)phenyl]acetyl}-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-{[4-(hydroxymethyl)phenyl]acetyl}-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.826507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0188766
• LogD (pH = 7.4): 2.0188766
• Log P: 2.0188766
• 摩尔折射率: 100.7659 cm^3
• 极化性: 38.70482 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.99
• LOG S: -3.47
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4