3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 569515
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H22N2O4S/c1-13-2-3-15(18-11-13)17(21)5-7-19(8-6-17)16(20)10-14-4-9-24(22,23)12-14/h2-4,9,11,14,21H,5-8,10,12H2,1H3
• InChIKey: PXNCIJBPGMNMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-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-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.380757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84431297
• LogD (pH = 7.4): -0.72745603
• Log P: -0.7257226
• 摩尔折射率: 91.0209 cm^3
• 极化性: 35.794704 Å^3
• 极化表面积: 87.57 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.52
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 3