6-(3,5-difluorophenyl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 775971
• Molecular Formular: C20H17F2N3O
• Molecular Mass: 353.3652864
• Monoisotopic Mass: 353.13396862
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(c2cc(cc(c2)F)F)cc1
• Canonical SMILES: Fc1cc(F)cc(c1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H17F2N3O/c21-16-10-15(11-17(22)12-16)19-7-6-14(13-25-19)20(26)24-9-3-5-18-4-1-2-8-23-18/h1-2,4,6-8,10-13H,3,5,9H2,(H,24,26)
• InChIKey: GOOVWSCASYBUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-difluorophenyl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3,5-difluorophenyl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(3,5-difluorophenyl)-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9243145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2141542
• LogD (pH = 7.4): 3.2616735
• Log P: 3.2623158
• Molar Refractivity: 94.4611 cm^3
• Polarizability: 36.74185 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.05
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6