N-[3-(2-fluorophenyl)propyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 791989
• Molecular Formular: C16H18FN3O
• Molecular Mass: 287.3320232
• Monoisotopic Mass: 287.14339043
• SMILES: C(=O)(c1cc(ncc1)NC)NCCCc1c(F)cccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCCc1ccccc1F
• InChI: InChI=1S/C16H18FN3O/c1-18-15-11-13(8-10-19-15)16(21)20-9-4-6-12-5-2-3-7-14(12)17/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H,18,19)(H,20,21)
• InChIKey: ILIMFGYWVDEDDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-fluorophenyl)propyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(2-fluorophenyl)propyl]-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-[3-(2-fluorophenyl)propyl]-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.339461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4000401
• LogD (pH = 7.4): 2.496145
• Log P: 2.4975302
• Molar Refractivity: 82.5685 cm^3
• Polarizability: 30.025438 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.97
• LOG S: -3.83
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6