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

• ChemBase ID: 371998
• Molecular Formular: C18H17F3N2O4S
• Molecular Mass: 414.3987896
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-oxo-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)-1,3-thiazolidine-2,4-dione
• Synonyms: 3-(2-oxo-2-{3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}ethyl)-1,3-thiazolidine-2,4-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.87

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.93182
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9254103
• LogD (pH = 7.4): 1.9254103
• Log P: 1.9254103
• Molar Refractivity: 96.1552 cm^3
• Polarizability: 36.07416 Å^3
• Polar Surface Area: 74.76 Å^2