3-[4-(propan-2-yl)phenyl]piperazin-2-one

• ChemBase ID: 808244
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C1(=O)C(NCCN1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)C1NCCNC1=O)C
• InChI: InChI=1S/C13H18N2O/c1-9(2)10-3-5-11(6-4-10)12-13(16)15-8-7-14-12/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)
• InChIKey: YUYZBFWRAFVVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenyl]piperazin-2-one
• IUPAC Traditional name: 3-(4-isopropylphenyl)piperazin-2-one
• Synonyms: 3-(4-ISOPROPYL-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.455988
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6809765
• LogD (pH = 7.4): 1.6612785
• Log P: 1.7117519
• Molar Refractivity: 64.0766 cm^3
• Polarizability: 25.145445 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%