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

• ChemBase ID: 543806
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: N1(C(=O)CN(C(C1)CCCC)C(=O)COC)c1cc(Cl)ccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)COC)c1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-3-4-7-15-10-19(14-8-5-6-13(18)9-14)16(21)11-20(15)17(22)12-23-2/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3
• InChIKey: KFXOCYRAUMFEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.28478
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2800481
• LogD (pH = 7.4): 2.280048
• Log P: 2.2800481
• Molar Refractivity: 89.1711 cm^3
• Polarizability: 34.85316 Å^3
• Polar Surface Area: 49.85 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: 3.28
• LOG S: -4.47
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6