N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 865112
• Molecular Formular: C24H24FN3O2
• Molecular Mass: 405.4646632
• Monoisotopic Mass: 405.18525524
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C24H24FN3O2/c25-21-11-5-4-9-18(21)15-28-14-6-10-19(16-28)26-23(29)20-12-13-22(27-24(20)30)17-7-2-1-3-8-17/h1-5,7-9,11-13,19H,6,10,14-16H2,(H,26,29)(H,27,30)
• InChIKey: MIOZOWGDCCPHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.87573045
• LogD (pH = 7.4): 2.4173775
• Log P: 2.6701272
• Molar Refractivity: 116.5809 cm^3
• Polarizability: 43.741196 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.69
• LOG S: -5.55
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5