N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase ID: 577251
• Molecular Formular: C22H21FN2O2
• Molecular Mass: 364.4127432
• Monoisotopic Mass: 364.15870614
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCO)c(c2ccccc2)ccnc1C
• Canonical SMILES: OCCN(C(=O)c1c(C)nccc1c1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C22H21FN2O2/c1-16-21(19(11-12-24-16)17-7-3-2-4-8-17)22(27)25(13-14-26)15-18-9-5-6-10-20(18)23/h2-12,26H,13-15H2,1H3
• InChIKey: CDPLVFFBTDNBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9038408
• LogD (pH = 7.4): 3.0077202
• Log P: 3.0092344
• Molar Refractivity: 103.6219 cm^3
• Polarizability: 40.361893 Å^3
• Polar Surface Area: 53.43 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: 2.63
• LOG S: -4.1
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6