1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase ID: 749247
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C(=O)CCN2OCCC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCN1CCCO1
• InChI: InChI=1S/C20H30N2O2/c1-17-6-2-3-8-19(17)10-9-18-7-4-12-21(16-18)20(23)11-14-22-13-5-15-24-22/h2-3,6,8,18H,4-5,7,9-16H2,1H3
• InChIKey: RQIFKKCIEIZMPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7986107
• LogD (pH = 7.4): 2.7987745
• Log P: 2.7987764
• Molar Refractivity: 97.1881 cm^3
• Polarizability: 37.928513 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: 3.79
• LOG S: -2.52
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6