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

• ChemBase ID: 556628
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1(C(=O)C2CCC2)C(CN(C(=O)C1)c1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)N1CC(Cc2ccccc2)N(CC1=O)C(=O)C1CCC1
• InChI: InChI=1S/C23H26N2O3/c1-28-21-12-6-11-19(14-21)24-15-20(13-17-7-3-2-4-8-17)25(16-22(24)26)23(27)18-9-5-10-18/h2-4,6-8,11-12,14,18,20H,5,9-10,13,15-16H2,1H3
• InChIKey: PUUSKQGWCMMGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-cyclobutanecarbonyl-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 5-benzyl-4-cyclobutanecarbonyl-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 5-benzyl-4-(cyclobutylcarbonyl)-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.285012
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.161485
• LogD (pH = 7.4): 3.1614852
• Log P: 3.1614852
• Molar Refractivity: 107.2693 cm^3
• Polarizability: 41.800938 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.64
• LOG S: -5.07
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5