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

• ChemBase ID: 430584
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)CCN2OCCC2)CC(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1)CCN1CCCO1
• InChI: InChI=1S/C19H28N2O2/c22-19(11-14-21-13-5-15-23-21)20-12-4-8-18(16-20)10-9-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2
• InChIKey: TWBKZPKRICMMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2851892
• LogD (pH = 7.4): 2.285353
• Log P: 2.285355
• Molar Refractivity: 92.1469 cm^3
• Polarizability: 36.16345 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.34
• LOG S: -2.28
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6