3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 702066
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S1(=O)(=O)CC(CC(=O)N2CCN(c3cc(nc(c3)C)C)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H25N3O3S/c1-13-9-16(10-14(2)18-13)19-4-6-20(7-5-19)17(21)11-15-3-8-24(22,23)12-15/h9-10,15H,3-8,11-12H2,1-2H3
• InChIKey: SRSAQTQYTGBUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5891826
• LogD (pH = 7.4): -2.2898526
• Log P: -0.6777789
• 摩尔折射率: 93.8363 cm^3
• 极化性: 36.47105 Å^3
• 极化表面积: 70.58 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: -0.11
• LOG S: -2.98
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3