N-[(2-fluorophenyl)methyl]-2-(morpholin-4-yl)-6-phenylpyridine-3-carboxamide

• ChemBase ID: 401712
• Molecular Formular: C23H22FN3O2
• Molecular Mass: 391.4380832
• Monoisotopic Mass: 391.16960518
• SMILES: c1(c(C(=O)NCc2c(F)cccc2)ccc(n1)c1ccccc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1ccccc1)NCc1ccccc1F
• InChI: InChI=1S/C23H22FN3O2/c24-20-9-5-4-8-18(20)16-25-23(28)19-10-11-21(17-6-2-1-3-7-17)26-22(19)27-12-14-29-15-13-27/h1-11H,12-16H2,(H,25,28)
• InChIKey: CZEGFKSBEUKDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-2-(morpholin-4-yl)-6-phenylpyridine-3-carboxamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-2-(morpholin-4-yl)-6-phenylpyridine-3-carboxamide
• Synonyms: N-(2-fluorobenzyl)-2-(4-morpholinyl)-6-phenylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.19756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.168427
• LogD (pH = 7.4): 4.2135344
• Log P: 4.2141414
• Molar Refractivity: 111.286 cm^3
• Polarizability: 42.761387 Å^3
• Polar Surface Area: 54.46 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: 5.07
• LOG S: -6.08
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5