1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-fluorophenyl)piperidine

• ChemBase ID: 862041
• Molecular Formular: C17H21FN2O
• Molecular Mass: 288.3598432
• Monoisotopic Mass: 288.16379152
• SMILES: c1(CN2C(c3ccc(cc3)F)CCCC2)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1Cc1c(C)noc1C
• InChI: InChI=1S/C17H21FN2O/c1-12-16(13(2)21-19-12)11-20-10-4-3-5-17(20)14-6-8-15(18)9-7-14/h6-9,17H,3-5,10-11H2,1-2H3
• InChIKey: MONAYQMDVYPVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-fluorophenyl)piperidine
• IUPAC Traditional name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-fluorophenyl)piperidine
• Synonyms: 1-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-(4-fluorophenyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0388669
• LogD (pH = 7.4): 2.784913
• Log P: 3.3874278
• Molar Refractivity: 82.4251 cm^3
• Polarizability: 30.924246 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -2.87
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3