5-benzyl-1-(3-chlorophenyl)-4-(2-methoxyacetyl)piperazin-2-one

• ChemBase ID: 626151
• Molecular Formular: C20H21ClN2O3
• Molecular Mass: 372.84534
• Monoisotopic Mass: 372.12407022
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)C(=O)COC)c1cc(Cl)ccc1
• Canonical SMILES: COCC(=O)N1CC(=O)N(CC1Cc1ccccc1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O3/c1-26-14-20(25)23-13-19(24)22(17-9-5-8-16(21)11-17)12-18(23)10-15-6-3-2-4-7-15/h2-9,11,18H,10,12-14H2,1H3
• InChIKey: OISAITMSTBIFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1-(3-chlorophenyl)-4-(2-methoxyacetyl)piperazin-2-one
• IUPAC Traditional name: 5-benzyl-1-(3-chlorophenyl)-4-(2-methoxyacetyl)piperazin-2-one
• Synonyms: 5-benzyl-1-(3-chlorophenyl)-4-(methoxyacetyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.5247147
• LogD (pH = 7.4): 2.5247147
• Log P: 2.5247147
• Molar Refractivity: 100.0641 cm^3
• Polarizability: 38.900696 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.284276
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.37
• LOG S: -4.8
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3