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

• ChemBase ID: 598210
• Molecular Formular: C16H21FN2O3
• Molecular Mass: 308.3479432
• Monoisotopic Mass: 308.15362076
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1OCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCO1)Cc1ccccc1F
• InChI: InChI=1S/C16H21FN2O3/c17-14-6-2-1-5-13(14)11-18-8-3-7-16(21,15(18)20)12-19-9-4-10-22-19/h1-2,5-6,21H,3-4,7-12H2
• InChIKey: JDSOKFSVJHTNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.360693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6807309
• LogD (pH = 7.4): 0.6808406
• Log P: 0.68084687
• Molar Refractivity: 79.9092 cm^3
• Polarizability: 31.040476 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: -1.76
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4