N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 323669
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H26FN3O2/c1-14(2)19-8-7-17(21(27)24-19)20(26)23-16-9-11-25(12-10-16)13-15-5-3-4-6-18(15)22/h3-8,14,16H,9-13H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: BZPWJGPBCMUXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)piperidin-4-yl]-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.695031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19522381
• LogD (pH = 7.4): 1.5152373
• Log P: 2.0043876
• Molar Refractivity: 105.9333 cm^3
• Polarizability: 39.61117 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: 1.78
• LOG S: -3.43
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5