N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase ID: 576531
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: c1(noc(c1)CNC(=O)CCC1CN(CCC1)C)c1c(F)cccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C19H24FN3O2/c1-23-10-4-5-14(13-23)8-9-19(24)21-12-15-11-18(22-25-15)16-6-2-3-7-17(16)20/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3,(H,21,24)
• InChIKey: VMFIQIOFNVKLTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC Traditional name: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide
• Synonyms: N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}-3-(1-methyl-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6677451
• LogD (pH = 7.4): 0.88131887
• Log P: 2.5759346
• Molar Refractivity: 95.1007 cm^3
• Polarizability: 37.339466 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.38
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6