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

• ChemBase编号: 729974
• 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(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H23N3O3S/c1-14-3-2-5-18-16(14)12-19-6-8-20(9-7-19)17(21)11-15-4-10-24(22,23)13-15/h2-5,10,15H,6-9,11-13H2,1H3
• InChIKey: GUAMAPCWRQCUKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-(2-{4-[(3-methylpyridin-2-yl)methyl]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-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.792995
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.52091086
• LogD (pH = 7.4): -0.42616847
• Log P: -0.42480975
• 摩尔折射率: 93.3069 cm^3
• 极化性: 36.677956 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -1.35
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4