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

• ChemBase ID: 430960
• Molecular Formular: C19H21F2N3O2
• Molecular Mass: 361.3857464
• Monoisotopic Mass: 361.16018337
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-23-12-14(3-5-18(23)25)19(26)22-15-6-8-24(9-7-15)11-13-2-4-16(20)17(21)10-13/h2-5,10,12,15H,6-9,11H2,1H3,(H,22,26)
• InChIKey: WXPQIWMBNOXEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1-methyl-6-oxopyridine-3-carboxamide
• Synonyms: N-[1-(3,4-difluorobenzyl)piperidin-4-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6060363
• LogD (pH = 7.4): 0.90299463
• Log P: 1.1290084
• Molar Refractivity: 96.1566 cm^3
• Polarizability: 35.651115 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.63
• LOG S: -2.37
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4