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

• ChemBase编号: 825895
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H23NO4S/c1-14-4-2-3-5-17(14)23-16-6-9-19(10-7-16)18(20)12-15-8-11-24(21,22)13-15/h2-5,8,11,15-16H,6-7,9-10,12-13H2,1H3
• InChIKey: RYHPRILXHCHYAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-(2-methylphenoxy)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-(2-methylphenoxy)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): 0.7920089
• LogD (pH = 7.4): 0.7920093
• Log P: 0.7920093
• 摩尔折射率: 93.3075 cm^3
• 极化性: 36.7285 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: 1.77
• LOG S: -3.26
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4