3-(4-fluorophenoxymethyl)-1-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine

• ChemBase ID: 336756
• Molecular Formular: C24H27FN2O4
• Molecular Mass: 426.4805832
• Monoisotopic Mass: 426.19548557
• SMILES: C1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C24H27FN2O4/c1-29-22-6-2-4-17(13-22)12-20-14-23(31-26-20)24(28)27-11-3-5-18(15-27)16-30-21-9-7-19(25)8-10-21/h2,4,6-10,13,18,23H,3,5,11-12,14-16H2,1H3
• InChIKey: HKOAFLWBDPITQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3779745
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7324224
• LogD (pH = 7.4): 3.7361033
• Log P: 3.7361503
• Molar Refractivity: 114.1895 cm^3
• Polarizability: 44.22545 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.97
• LOG S: -4.12
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 6