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

• ChemBase ID: 858894
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)CCOC)c1ccc(cc1)C
• Canonical SMILES: COCCN1CC(=O)N(CC1Cc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O2/c1-17-8-10-19(11-9-17)23-15-20(14-18-6-4-3-5-7-18)22(12-13-25-2)16-21(23)24/h3-11,20H,12-16H2,1-2H3
• InChIKey: XPJBAAISMILDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.532701
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3228776
• LogD (pH = 7.4): 3.2862866
• Log P: 3.334343
• Molar Refractivity: 100.6194 cm^3
• Polarizability: 39.117947 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -4.74
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6