5-benzyl-4-(furan-2-ylmethyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 672452
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)Cc1occc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(Cc2ccccc2)N(CC1=O)Cc1ccco1
• InChI: InChI=1S/C23H24N2O3/c1-27-21-10-5-9-19(14-21)25-15-20(13-18-7-3-2-4-8-18)24(17-23(25)26)16-22-11-6-12-28-22/h2-12,14,20H,13,15-17H2,1H3
• InChIKey: BHBXHRFODXBORZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-(furan-2-ylmethyl)-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 5-benzyl-4-(furan-2-ylmethyl)-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 5-benzyl-4-(2-furylmethyl)-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.515362
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5053256
• LogD (pH = 7.4): 3.4493756
• Log P: 3.4949458
• Molar Refractivity: 108.0014 cm^3
• Polarizability: 41.93935 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.4
• LOG S: -5.7
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6