3-[1-(1,3-thiazol-2-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 679819
• Molecular Formular: C18H20F3N3OS
• Molecular Mass: 383.4311096
• Monoisotopic Mass: 383.12791794
• SMILES: c1(N2CC(CCC(=O)Nc3ccc(C(F)(F)F)cc3)CCC2)nccs1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)c1nccs1
• InChI: InChI=1S/C18H20F3N3OS/c19-18(20,21)14-4-6-15(7-5-14)23-16(25)8-3-13-2-1-10-24(12-13)17-22-9-11-26-17/h4-7,9,11,13H,1-3,8,10,12H2,(H,23,25)
• InChIKey: HTDYAUALKFSIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,3-thiazol-2-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-[1-(1,3-thiazol-2-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• Synonyms: 3-[1-(1,3-thiazol-2-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.518924
• LogD (pH = 7.4): 4.5206947
• Log P: 4.520717
• Molar Refractivity: 96.9003 cm^3
• Polarizability: 35.15784 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.74
• LOG S: -5.19
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6