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

• ChemBase编号: 729020
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S1(=O)(=O)CC(CC(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H22N2O4S/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/h2-5,14H,6-12H2,1H3
• InChIKey: FVXVGRWHOCOAJF-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}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• 别名: 4-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.306019
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.342839
• LogD (pH = 7.4): -0.34283888
• Log P: -0.34283888
• 摩尔折射率: 90.8116 cm^3
• 极化性: 35.677914 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: -0.06
• LOG S: -3.01
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3