N-(2-fluorophenyl)-3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 611131
• Molecular Formular: C23H26FN3O2S
• Molecular Mass: 427.5348432
• Monoisotopic Mass: 427.17297631
• SMILES: n1c(oc(c1CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1)C)c1sccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C23H26FN3O2S/c1-16-20(26-23(29-16)21-9-5-13-30-21)15-27-12-4-6-17(14-27)10-11-22(28)25-19-8-3-2-7-18(19)24/h2-3,5,7-9,13,17H,4,6,10-12,14-15H2,1H3,(H,25,28)
• InChIKey: WNHHNSZCDUGQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-fluorophenyl)-3-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1378813
• LogD (pH = 7.4): 3.8376043
• Log P: 4.300724
• Molar Refractivity: 127.9038 cm^3
• Polarizability: 44.851025 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -6.02
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7