1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-3-(2-fluorophenoxymethyl)piperidine

• ChemBase ID: 342625
• Molecular Formular: C23H25FN2O3
• Molecular Mass: 396.4546032
• Monoisotopic Mass: 396.18492089
• SMILES: C1(C(=O)N2CC(COc3c(F)cccc3)CCC2)ON=C(C1)Cc1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccccc1)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C23H25FN2O3/c24-20-10-4-5-11-21(20)28-16-18-9-6-12-26(15-18)23(27)22-14-19(25-29-22)13-17-7-2-1-3-8-17/h1-5,7-8,10-11,18,22H,6,9,12-16H2
• InChIKey: ZEFVLJGNROESLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-3-(2-fluorophenoxymethyl)piperidine
• IUPAC Traditional name: 1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-3-(2-fluorophenoxymethyl)piperidine
• Synonyms: 1-[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]-3-[(2-fluorophenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.377975
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8896575
• LogD (pH = 7.4): 3.893769
• Log P: 3.8938217
• Molar Refractivity: 107.7263 cm^3
• Polarizability: 41.692154 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.85
• LOG S: -4.33
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 6