3-[1-(2-phenylethyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase ID: 736088
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: C1(=O)N(C2CCN(CC2)CCc2ccccc2)CCO1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c19-16-18(12-13-20-16)15-7-10-17(11-8-15)9-6-14-4-2-1-3-5-14/h1-5,15H,6-13H2
• InChIKey: CUNZLTXKSDXKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-phenylethyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[1-(2-phenylethyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• Synonyms: 3-[1-(2-phenylethyl)piperidin-4-yl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -2.04

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1436691
• LogD (pH = 7.4): 0.55142987
• Log P: 1.9047705
• Molar Refractivity: 78.7326 cm^3
• Polarizability: 30.634964 Å^3
• Polar Surface Area: 32.78 Å^2