N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide

• ChemBase ID: 313072
• Molecular Formular: C18H18F3N3O
• Molecular Mass: 349.3502296
• Monoisotopic Mass: 349.14019687
• SMILES: c1cc(c(cc1C(F)(F)F)NC(=O)c1ccncc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccncc1)Nc1cc(ccc1N1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O/c19-18(20,21)14-4-5-16(24-10-2-1-3-11-24)15(12-14)23-17(25)13-6-8-22-9-7-13/h4-9,12H,1-3,10-11H2,(H,23,25)
• InChIKey: DWFGGOFPIISJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• Synonyms: SRPIN340

Database IDs

• CAS Number: 218156-96-8

CALCULATED PROPERTIES

• Acid pKa: 12.7035475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6767764
• LogD (pH = 7.4): 3.6836267
• Log P: 3.6837168
• Molar Refractivity: 91.9789 cm^3
• Polarizability: 32.709373 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base