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

• ChemBase编号: 422299
• 分子式: C18H23NO5S
• 平均质量: 365.44392
• 单一同位素质量: 365.12969384
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H23NO5S/c1-23-15-2-4-16(5-3-15)24-17-6-9-19(10-7-17)18(20)12-14-8-11-25(21,22)13-14/h2-5,8,11,14,17H,6-7,9-10,12-13H2,1H3
• InChIKey: GWPSJUVQLXIPEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.800832
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12091625
• LogD (pH = 7.4): 0.12091663
• Log P: 0.12091665
• 摩尔折射率: 94.7295 cm^3
• 极化性: 37.50348 Å^3
• 极化表面积: 72.91 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: 1.28
• LOG S: -2.96
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 5