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

• ChemBase ID: 694301
• Molecular Formular: C22H23FN4O3
• Molecular Mass: 410.4414232
• Monoisotopic Mass: 410.17541884
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(Cc2nc(no2)Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C22H23FN4O3/c1-29-19-9-5-3-7-17(19)22(28)27-12-10-26(11-13-27)15-21-24-20(25-30-21)14-16-6-2-4-8-18(16)23/h2-9H,10-15H2,1H3
• InChIKey: UBGLDGUGUDNWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.96002
• LogD (pH = 7.4): 3.0300848
• Log P: 3.0310552
• Molar Refractivity: 111.5615 cm^3
• Polarizability: 41.44814 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: 2.61
• LOG S: -2.89
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5