5-butyl-1-(4-chlorophenyl)-4-(2-hydroxyacetyl)piperazin-2-one

• ChemBase ID: 793129
• Molecular Formular: C16H21ClN2O3
• Molecular Mass: 324.80254
• Monoisotopic Mass: 324.12407022
• SMILES: N1(C(=O)CN(C(C1)CCCC)C(=O)CO)c1ccc(cc1)Cl
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)CO)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O3/c1-2-3-4-14-9-18(13-7-5-12(17)6-8-13)15(21)10-19(14)16(22)11-20/h5-8,14,20H,2-4,9-11H2,1H3
• InChIKey: APCDYMVCWBTTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.619076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6369215
• LogD (pH = 7.4): 1.6369213
• Log P: 1.6369215
• Molar Refractivity: 84.4199 cm^3
• Polarizability: 32.94591 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -3.92
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5