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

• ChemBase编号: 730991
• 分子式: C23H22N2O4S
• 平均质量: 422.49678
• 单一同位素质量: 422.13002819
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CN1C(=O)CSC1=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H22N2O4S/c26-20(14-25-21(27)15-30-23(25)29)24-12-4-7-19(13-24)22(28)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2
• InChIKey: FPCBJSYHDYZJCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9438305
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6947873
• LogD (pH = 7.4): 2.6947873
• Log P: 2.6947873
• 摩尔折射率: 115.3177 cm^3
• 极化性: 45.7206 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.34
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5