6-(3-fluorophenyl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 428825
• Molecular Formular: C22H21FN2O2
• Molecular Mass: 364.4127432
• Monoisotopic Mass: 364.15870614
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(c2cc(F)ccc2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C22H21FN2O2/c1-27-20-10-7-16(8-11-20)4-3-13-24-22(26)18-9-12-21(25-15-18)17-5-2-6-19(23)14-17/h2,5-12,14-15H,3-4,13H2,1H3,(H,24,26)
• InChIKey: FSXFXNRPGFSZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3-fluorophenyl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(3-fluorophenyl)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Log P: 4.305699
• Molar Refractivity: 103.2886 cm^3
• Polarizability: 40.50031 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.947865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3046627
• LogD (pH = 7.4): 4.305686

供应商提供(Chembridge)

• Log P: 4.36
• LOG S: -5.58
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1