1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one

• ChemBase ID: 540519
• Molecular Formular: C16H21FN2O3
• Molecular Mass: 308.3479432
• Monoisotopic Mass: 308.15362076
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1OCCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCCO1
• InChI: InChI=1S/C16H21FN2O3/c17-14-5-3-13(4-6-14)11-18-8-1-7-16(21,15(18)20)12-19-9-2-10-22-19/h3-6,21H,1-2,7-12H2
• InChIKey: WYNRCKPGWAWZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• Synonyms: 1-(4-fluorobenzyl)-3-hydroxy-3-(2-isoxazolidinylmethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.360722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68071556
• LogD (pH = 7.4): 0.68084043
• Log P: 0.68084687
• Molar Refractivity: 79.9092 cm^3
• Polarizability: 31.040619 Å^3
• Polar Surface Area: 53.01 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: 1.75
• LOG S: -1.82
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4