1-[(3-methoxyphenyl)methyl]-4-(4-phenylbutanoyl)piperazin-2-one

• ChemBase ID: 370970
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)CN(C(=O)CCCc2ccccc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-27-20-11-5-10-19(15-20)16-23-13-14-24(17-22(23)26)21(25)12-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-11,15H,6,9,12-14,16-17H2,1H3
• InChIKey: FOZJOKNPSQZWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-4-(4-phenylbutanoyl)piperazin-2-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-4-(4-phenylbutanoyl)piperazin-2-one
• Synonyms: 1-(3-methoxybenzyl)-4-(4-phenylbutanoyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.416948
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6542106
• LogD (pH = 7.4): 2.6542108
• Log P: 2.6542108
• Molar Refractivity: 104.9902 cm^3
• Polarizability: 40.69781 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.4
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7