4-[(3-hydroxy-4-methoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 604754
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(c(cc1)OC)O)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1O)CN1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O3/c1-14-4-7-17(8-5-14)22-11-15(2)21(13-20(22)24)12-16-6-9-19(25-3)18(23)10-16/h4-10,15,23H,11-13H2,1-3H3
• InChIKey: WUEKVGBJLGOVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxy-4-methoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(3-hydroxy-4-methoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(3-hydroxy-4-methoxybenzyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.851713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6609006
• LogD (pH = 7.4): 2.9805896
• Log P: 2.9882288
• 摩尔折射率: 98.0136 cm^3
• 极化性: 37.848362 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4