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

• ChemBase编号: 603006
• 分子式: C17H20FNO4S
• 平均质量: 353.4084032
• 单一同位素质量: 353.10970735
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H20FNO4S/c18-14-1-3-15(4-2-14)23-16-5-8-19(9-6-16)17(20)11-13-7-10-24(21,22)12-13/h1-4,7,10,13,16H,5-6,8-9,11-12H2
• InChIKey: WSYDDOBOLUUCFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.01

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.800832
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42128944
• LogD (pH = 7.4): 0.42128983
• Log P: 0.42128986
• 摩尔折射率: 88.4827 cm^3
• 极化性: 34.688946 Å^3
• 极化表面积: 63.68 Å^2