5-benzyl-4-(2-hydroxyacetyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 495511
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(CN(C(=O)C1)c1ccc(cc1)C)Cc1ccccc1)C(=O)CO
• Canonical SMILES: OCC(=O)N1CC(=O)N(CC1Cc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C20H22N2O3/c1-15-7-9-17(10-8-15)21-12-18(11-16-5-3-2-4-6-16)22(13-19(21)24)20(25)14-23/h2-10,18,23H,11-14H2,1H3
• InChIKey: RPURPVUNVUQROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-(2-hydroxyacetyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 5-benzyl-4-(2-hydroxyacetyl)-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 5-benzyl-4-glycoloyl-1-(4-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.619039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7909648
• LogD (pH = 7.4): 1.7909646
• Log P: 1.7909648
• Molar Refractivity: 95.5493 cm^3
• Polarizability: 36.87144 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.78
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4