2-(5-acetylthiophen-3-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 594126
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H24N2O3S/c1-14-12-21(17-6-4-5-7-18(17)25-3)8-9-22(14)20(24)11-16-10-19(15(2)23)26-13-16/h4-7,10,13-14H,8-9,11-12H2,1-3H3
• InChIKey: LSAHFZMCHWRZDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7187161
• LogD (pH = 7.4): 2.7190716
• Log P: 2.7190762
• 摩尔折射率: 103.7045 cm^3
• 极化性: 39.365044 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: 2.18
• LOG S: -3.78
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5