N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-methylpyridine-3-carboxamide

• ChemBase ID: 525963
• Molecular Formular: C19H22FN3O
• Molecular Mass: 327.3958832
• Monoisotopic Mass: 327.17469056
• SMILES: C(=O)(c1cnc(cc1)C)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN3O/c1-14-8-9-15(11-21-14)19(24)22-17-6-4-10-23(13-17)12-16-5-2-3-7-18(16)20/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3,(H,22,24)
• InChIKey: ZZUFWTHXERZRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-methylpyridine-3-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-6-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.234749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7243029
• LogD (pH = 7.4): 2.1479404
• Log P: 2.312644
• Molar Refractivity: 92.527 cm^3
• Polarizability: 35.119637 Å^3
• Polar Surface Area: 45.23 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: 3.47
• LOG S: -3.59
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4