4-[4-(furan-2-yl)benzoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 855803
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H22N2O3/c1-17-4-6-18(7-5-17)15-24-12-13-25(16-22(24)26)23(27)20-10-8-19(9-11-20)21-3-2-14-28-21/h2-11,14H,12-13,15-16H2,1H3
• InChIKey: YULNKDQGFPBWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(furan-2-yl)benzoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[4-(furan-2-yl)benzoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• Synonyms: 4-[4-(2-furyl)benzoyl]-1-(4-methylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.40421
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1634727
• LogD (pH = 7.4): 3.1634727
• Log P: 3.1634727
• Molar Refractivity: 107.8419 cm^3
• Polarizability: 42.02436 Å^3
• Polar Surface Area: 53.76 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: 2.55
• LOG S: -4.11
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4