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

• ChemBase编号: 720693
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)CC(CC(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H28N2O4S/c1-19(2)14-20(18(22)12-15-8-11-26(23,24)13-15)9-10-21(19)16-6-4-5-7-17(16)25-3/h4-7,15H,8-14H2,1-3H3
• InChIKey: QDMZKKGQYQUCNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81639445
• LogD (pH = 7.4): 0.8166306
• Log P: 0.81663364
• 摩尔折射率: 102.3304 cm^3
• 极化性: 40.0358 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: 1.01
• LOG S: -2.84
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4