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

• ChemBase编号: 740295
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(c2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2c(c1)cccc2)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C20H22N2O3S/c23-20(13-16-7-12-26(24,25)15-16)22-10-8-21(9-11-22)19-6-5-17-3-1-2-4-18(17)14-19/h1-7,12,14,16H,8-11,13,15H2
• InChIKey: ZOVQRRFJISAMTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.792905
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3502527
• LogD (pH = 7.4): 1.3540447
• Log P: 1.3540932
• 摩尔折射率: 103.2809 cm^3
• 极化性: 41.061943 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3