N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 780247
• Molecular Formular: C24H24F2N4O
• Molecular Mass: 422.4703664
• Monoisotopic Mass: 422.19181785
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(NCc3c(c(F)ccc3)F)CC2)ccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C24H24F2N4O/c25-22-8-1-4-17(23(22)26)16-28-19-9-12-30(13-10-19)21-7-2-6-20(14-21)29-24(31)18-5-3-11-27-15-18/h1-8,11,14-15,19,28H,9-10,12-13,16H2,(H,29,31)
• InChIKey: JNILDEDZPKHZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• Synonyms: N-(3-{4-[(2,3-difluorobenzyl)amino]-1-piperidinyl}phenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6435876
• LogD (pH = 7.4): 2.219638
• Log P: 3.6091373
• Molar Refractivity: 119.065 cm^3
• Polarizability: 43.933567 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.66
• LOG S: -6.39
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6