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

• ChemBase编号: 657931
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(scc(c1)CC(=O)N1CCN(Cc2c(C)cccc2)CC1)C(=O)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H24N2O2S/c1-15-5-3-4-6-18(15)13-21-7-9-22(10-8-21)20(24)12-17-11-19(16(2)23)25-14-17/h3-6,11,14H,7-10,12-13H2,1-2H3
• InChIKey: NXSBKCRDVPLRKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-(4-{2-[4-(2-methylbenzyl)-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): 1.6706519
• LogD (pH = 7.4): 2.7423584
• Log P: 2.8069465
• 摩尔折射率: 101.9778 cm^3
• 极化性: 38.980183 Å^3
• 极化表面积: 40.62 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: 2.36
• LOG S: -3.81
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5