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

• ChemBase编号: 420886
• 分子式: C18H22FNO3S
• 平均质量: 351.4355832
• 单一同位素质量: 351.13044279
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H22FNO3S/c19-17-3-1-14(2-4-17)11-15-5-8-20(9-6-15)18(21)12-16-7-10-24(22,23)13-16/h1-4,7,10,15-16H,5-6,8-9,11-13H2
• InChIKey: FERQANMQYWGWLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.801387
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4848361
• LogD (pH = 7.4): 1.4848365
• Log P: 1.4848365
• 摩尔折射率: 91.8851 cm^3
• 极化性: 35.730133 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.62
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4