N-(4-fluoro-2-methylphenyl)-3-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 354870
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: C(=O)(c1ncccc1O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H24FN3O3/c1-14-12-16(22)7-8-17(14)24-19(27)9-6-15-4-3-11-25(13-15)21(28)20-18(26)5-2-10-23-20/h2,5,7-8,10,12,15,26H,3-4,6,9,11,13H2,1H3,(H,24,27)
• InChIKey: AHSOTLIJDQJEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-{1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.523165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6564562
• LogD (pH = 7.4): 3.4239135
• Log P: 3.6605105
• Molar Refractivity: 105.3977 cm^3
• Polarizability: 39.139946 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -4.61
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5