1-[(3-methoxyphenyl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 415674
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)CN(Cc2ccc(SC)cc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H24N2O2S/c1-24-18-5-3-4-17(12-18)14-22-11-10-21(15-20(22)23)13-16-6-8-19(25-2)9-7-16/h3-9,12H,10-11,13-15H2,1-2H3
• InChIKey: UHUOKGLAVSDJIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5704193
• LogD (pH = 7.4): 3.0453885
• Log P: 3.0565295
• 摩尔折射率: 104.1666 cm^3
• 极化性: 40.379578 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6