4-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one

• ChemBase编号: 477313
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)CN(CC1C)Cc1cc(c(cc1)OC)O)c1c(SC)cccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CC(C)N(C(=O)C1)c1ccccc1SC
• InChI: InChI=1S/C20H24N2O3S/c1-14-11-21(12-15-8-9-18(25-2)17(23)10-15)13-20(24)22(14)16-6-4-5-7-19(16)26-3/h4-10,14,23H,11-13H2,1-3H3
• InChIKey: NZDLRNKQSDIWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• IUPAC传统名: 4-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• 别名: 4-(3-hydroxy-4-methoxybenzyl)-6-methyl-1-[2-(methylthio)phenyl]-2-piperazinone

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -2.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.9276803
• LogD (pH = 7.4): 3.0987875
• Log P: 3.1030245
• 摩尔折射率: 105.7313 cm^3
• 极化性: 40.97184 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.851729
• 质子受体: 4