1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2-fluorophenoxy)piperidine

• ChemBase ID: 554078
• Molecular Formular: C24H25FN2O4
• Molecular Mass: 424.4647032
• Monoisotopic Mass: 424.17983551
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C24H25FN2O4/c1-16-6-5-7-17(2)23(16)29-15-19-14-21(26-31-19)24(28)27-12-10-18(11-13-27)30-22-9-4-3-8-20(22)25/h3-9,14,18H,10-13,15H2,1-2H3
• InChIKey: HAEYLAAXPQDUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2-fluorophenoxy)piperidine
• IUPAC Traditional name: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2-fluorophenoxy)piperidine
• Synonyms: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(2-fluorophenoxy)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.330193
• LogD (pH = 7.4): 4.330193
• Log P: 4.330193
• Molar Refractivity: 115.2361 cm^3
• Polarizability: 43.24308 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.8
• LOG S: -6.22
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6