N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 474761
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: c1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)ncoc1C
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NC(=O)c1ncoc1C
• InChI: InChI=1S/C17H20FN3O2/c1-12-16(19-11-23-12)17(22)20-14-6-4-8-21(10-14)9-13-5-2-3-7-15(13)18/h2-3,5,7,11,14H,4,6,8-10H2,1H3,(H,20,22)
• InChIKey: SMLHSVXCVNNUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-methyl-1,3-oxazole-4-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-5-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55110425
• LogD (pH = 7.4): 1.8163042
• Log P: 1.9262493
• Molar Refractivity: 85.5795 cm^3
• Polarizability: 32.05349 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -2.73
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4