1-[(3-fluorophenyl)methyl]-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one

• ChemBase ID: 835658
• Molecular Formular: C21H21FN4O3
• Molecular Mass: 396.4148432
• Monoisotopic Mass: 396.15976877
• SMILES: n1c(noc1CN1CC(=O)N(Cc2cc(F)ccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H21FN4O3/c1-28-18-7-5-16(6-8-18)21-23-19(29-24-21)13-25-9-10-26(20(27)14-25)12-15-3-2-4-17(22)11-15/h2-8,11H,9-10,12-14H2,1H3
• InChIKey: SCWUGECMCPRPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8883793
• LogD (pH = 7.4): 2.9530942
• Log P: 2.953985
• Molar Refractivity: 116.9783 cm^3
• Polarizability: 40.55889 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.39
• LOG S: -1.58
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5