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

• ChemBase编号: 774868
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H23N3O3S/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/h3,8-10,15H,4-7,11-12H2,1-2H3
• InChIKey: DXYBFUCIXDXZRR-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}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.792906
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5017192
• LogD (pH = 7.4): -2.2023895
• Log P: -0.5903156
• 摩尔折射率: 93.8568 cm^3
• 极化性: 36.224934 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: 0.26
• LOG S: -3.28
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3