1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-4-phenylpiperazine

• ChemBase ID: 738434
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: c1(nc(c(o1)C)CN1C(CN(CC1)c1ccccc1)C)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1oc(c(n1)CN1CCN(CC1C)c1ccccc1)C)F
• InChI: InChI=1S/C22H23F2N3O/c1-15-13-27(18-6-4-3-5-7-18)11-10-26(15)14-21-16(2)28-22(25-21)19-12-17(23)8-9-20(19)24/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: SLQLHSGZLAVRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-4-phenylpiperazine
• IUPAC Traditional name: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-4-phenylpiperazine
• Synonyms: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.980672
• LogD (pH = 7.4): 4.4203887
• Log P: 4.602556
• Molar Refractivity: 116.4394 cm^3
• Polarizability: 40.24757 Å^3
• Polar Surface Area: 32.51 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: 4.14
• LOG S: -5.02
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4