3-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 740104
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H20N2O4S/c1-13-2-4-15(5-3-13)19-8-7-18(11-17(19)21)16(20)10-14-6-9-24(22,23)12-14/h2-6,9,14H,7-8,10-12H2,1H3
• InChIKey: GXKNIACABOXKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 4-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.656496
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25537568
• LogD (pH = 7.4): -0.2553756
• Log P: -0.25537556
• 摩尔折射率: 90.8321 cm^3
• 极化性: 35.431007 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.31
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3