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

• ChemBase编号: 371998
• 分子式: C18H17F3N2O4S
• 平均质量: 414.3987896
• 单一同位素质量: 414.08611269
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CN1C(=O)CSC1=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O4S/c19-18(20,21)13-5-3-11(4-6-13)16(26)12-2-1-7-22(8-12)14(24)9-23-15(25)10-28-17(23)27/h3-6,12H,1-2,7-10H2
• InChIKey: JDYREFLKYSBHRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.87

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.93182
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9254103
• LogD (pH = 7.4): 1.9254103
• Log P: 1.9254103
• 摩尔折射率: 96.1552 cm^3
• 极化性: 36.07416 Å^3
• 极化表面积: 74.76 Å^2