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

• ChemBase编号: 768235
• 分子式: C17H20ClNO4S
• 平均质量: 369.863
• 单一同位素质量: 369.08015681
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1Cl)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H20ClNO4S/c18-15-3-1-2-4-16(15)23-14-5-8-19(9-6-14)17(20)11-13-7-10-24(21,22)12-13/h1-4,7,10,13-14H,5-6,8-9,11-12H2
• InChIKey: BYPGYRMEEWDIAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.800832
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8826322
• LogD (pH = 7.4): 0.88263255
• Log P: 0.8826326
• 摩尔折射率: 93.0711 cm^3
• 极化性: 36.892597 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4