3-{2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 780267
• 分子式: C23H22N2O5S
• 平均质量: 438.49618
• 单一同位素质量: 438.12494281
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CN1C(=O)CSC1=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C23H22N2O5S/c26-20(14-25-21(27)15-31-23(25)29)24-12-4-5-17(13-24)22(28)16-8-10-19(11-9-16)30-18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-15H2
• InChIKey: VAQMRNNQRCRKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl}-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[3-(4-phenoxybenzoyl)-1-piperidinyl]ethyl}-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.981899
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.547849
• LogD (pH = 7.4): 2.547849
• Log P: 2.547849
• 摩尔折射率: 116.4223 cm^3
• 极化性: 45.135548 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.89
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6