1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[3-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 834183
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: C(=O)(N1CCN(C(=O)Cc2cc(SC)ccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cc1cccc(c1)SC
• InChI: InChI=1S/C21H24N2O3S/c1-26-18-8-6-17(7-9-18)21(25)23-12-10-22(11-13-23)20(24)15-16-4-3-5-19(14-16)27-2/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: CWMIMZFJZRVXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[3-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[3-(methylsulfanyl)phenyl]ethanone
• 别名: 1-(4-methoxybenzoyl)-4-{[3-(methylthio)phenyl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6501377
• LogD (pH = 7.4): 2.650138
• Log P: 2.650138
• 摩尔折射率: 109.1951 cm^3
• 极化性: 41.681858 Å^3
• 极化表面积: 49.85 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: 2.45
• LOG S: -4.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5