3-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 656683
• 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(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H22N2O4S/c20-17(10-14-5-9-24(21,22)13-14)19-7-3-16(4-8-19)23-12-15-2-1-6-18-11-15/h1-2,5-6,9,11,14,16H,3-4,7-8,10,12-13H2
• InChIKey: GHXYOPFRSMKBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 3-[({1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 14.800834
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.96578604
• LogD (pH = 7.4): -0.9064619
• Log P: -0.9056365
• 摩尔折射率: 91.2133 cm^3
• 极化性: 35.938747 Å^3
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -1.65
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 5