4-[3-(benzyloxy)propyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 794418
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)CN(CC1)CCCOCc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)CCCOCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-18-8-10-20(11-9-18)23-14-13-22(16-21(23)24)12-5-15-25-17-19-6-3-2-4-7-19/h2-4,6-11H,5,12-17H2,1H3
• InChIKey: XSJBBFINNFPEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(benzyloxy)propyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[3-(benzyloxy)propyl]-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 4-[3-(benzyloxy)propyl]-1-(4-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.545425
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0936277
• LogD (pH = 7.4): 3.0043068
• Log P: 3.0458746
• Molar Refractivity: 101.0596 cm^3
• Polarizability: 39.114162 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.77
• LOG S: -4.89
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7