1-(4-methoxyphenyl)-4-{[2-(methylsulfanyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 678000
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N1(C(=O)CN(Cc2c(SC)cccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1ccccc1SC
• InChI: InChI=1S/C19H22N2O2S/c1-23-17-9-7-16(8-10-17)21-12-11-20(14-19(21)22)13-15-5-3-4-6-18(15)24-2/h3-10H,11-14H2,1-2H3
• InChIKey: SUCOQOGWNRNHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{[2-(methylsulfanyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{[2-(methylsulfanyl)phenyl]methyl}piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-4-[2-(methylthio)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.538477
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4010317
• LogD (pH = 7.4): 2.9745264
• Log P: 2.9900148
• 摩尔折射率: 99.3316 cm^3
• 极化性: 38.526512 Å^3
• 极化表面积: 32.78 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: 2.93
• LOG S: -4.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5