N-(2-fluorophenyl)-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 583884
• Molecular Formular: C19H21FN2O2S
• Molecular Mass: 360.4456432
• Monoisotopic Mass: 360.13077714
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(F)cccc2)CCC1)c1cscc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C(=O)c1ccsc1
• InChI: InChI=1S/C19H21FN2O2S/c20-16-5-1-2-6-17(16)21-18(23)8-7-14-4-3-10-22(12-14)19(24)15-9-11-25-13-15/h1-2,5-6,9,11,13-14H,3-4,7-8,10,12H2,(H,21,23)
• InChIKey: IMTCWYDENNTNNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-fluorophenyl)-3-[1-(3-thienylcarbonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.97441
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4129183
• LogD (pH = 7.4): 3.4129076
• Log P: 3.4129186
• Molar Refractivity: 98.0103 cm^3
• Polarizability: 36.32286 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -3.84
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5