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

• ChemBase编号: 691771
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C19H26N2O4S/c1-19(2)14-20(18(22)12-15-8-11-26(23,24)13-15)9-10-21(19)16-4-6-17(25-3)7-5-16/h4-8,11,15H,9-10,12-14H2,1-3H3
• InChIKey: YXCDAARPWCOUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-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-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• Acid pKa: 14.791084
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89028543
• LogD (pH = 7.4): 0.90392023
• Log P: 0.9040969
• 摩尔折射率: 102.3509 cm^3
• 极化性: 39.78841 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.95
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4