1-(3-methoxyphenyl)-4-(3-phenylbutanoyl)piperazin-2-one

• ChemBase ID: 838229
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)CN(C(=O)CC(c2ccccc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CC(c1ccccc1)C
• InChI: InChI=1S/C21H24N2O3/c1-16(17-7-4-3-5-8-17)13-20(24)22-11-12-23(21(25)15-22)18-9-6-10-19(14-18)26-2/h3-10,14,16H,11-13,15H2,1-2H3
• InChIKey: BMIUXACUYLDOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.09
• LOG S: -4.41
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.4301465
• LogD (pH = 7.4): 2.4301465
• Log P: 2.4301465
• Molar Refractivity: 100.1028 cm^3
• Polarizability: 38.845932 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.297939
• H Acceptors: 3
• H Donor: 0