1-[(3-fluorophenyl)methyl]-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase ID: 543904
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C23H26FN3O2/c1-17-22(25-23(29-17)19-6-8-21(28-2)9-7-19)16-27-12-10-26(11-13-27)15-18-4-3-5-20(24)14-18/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: HAIISKYDVPHGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• Synonyms: 1-(3-fluorobenzyl)-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9588312
• LogD (pH = 7.4): 3.482246
• Log P: 3.7189608
• Molar Refractivity: 122.3815 cm^3
• Polarizability: 43.473846 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 4.33
• LOG S: -2.61