N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 645343
• Molecular Formular: C20H24FN3O
• Molecular Mass: 341.4224632
• Monoisotopic Mass: 341.19034062
• SMILES: c1(C(=O)NCC(N2CCCC2)c2ccc(cc2)F)cc(c(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C20H24FN3O/c1-14-11-17(12-22-15(14)2)20(25)23-13-19(24-9-3-4-10-24)16-5-7-18(21)8-6-16/h5-8,11-12,19H,3-4,9-10,13H2,1-2H3,(H,23,25)
• InChIKey: YFABMTBUOLDYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5,6-dimethylpyridine-3-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-5,6-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.209781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6617077
• LogD (pH = 7.4): 2.3944345
• Log P: 2.8260653
• Molar Refractivity: 97.5682 cm^3
• Polarizability: 36.88268 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.93
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5