3-[2-(3,4-difluorophenyl)ethyl]-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase ID: 420663
• Molecular Formular: C19H22F2N2O2
• Molecular Mass: 348.3869864
• Monoisotopic Mass: 348.16493439
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)c(onc1C)C
• Canonical SMILES: Fc1cc(CCC2CCCN(C2)C(=O)c2c(C)noc2C)ccc1F
• InChI: InChI=1S/C19H22F2N2O2/c1-12-18(13(2)25-22-12)19(24)23-9-3-4-15(11-23)6-5-14-7-8-16(20)17(21)10-14/h7-8,10,15H,3-6,9,11H2,1-2H3
• InChIKey: GAUQKQBCJZWGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-difluorophenyl)ethyl]-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(3,4-difluorophenyl)ethyl]-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• Synonyms: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.49039
• LogD (pH = 7.4): 3.4903991
• Log P: 3.4903994
• Molar Refractivity: 92.4564 cm^3
• Polarizability: 33.77521 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.52
• LOG S: -5.53
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4