2-(5-acetylthiophen-3-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 339458
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cc1csc(c1)C(=O)C)c1ccccc1C
• InChI: InChI=1S/C20H24N2O2S/c1-14-6-4-5-7-18(14)21-8-9-22(15(2)12-21)20(24)11-17-10-19(16(3)23)25-13-17/h4-7,10,13,15H,8-9,11-12H2,1-3H3
• InChIKey: CUTHUFCJHLPVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
• 别名: 1-(4-{2-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3816788
• LogD (pH = 7.4): 3.3900607
• Log P: 3.3901687
• 摩尔折射率: 102.2825 cm^3
• 极化性: 38.598866 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.04
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4