1-[4-(propan-2-yl)benzoyl]piperazine

• ChemBase ID: 254722
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C(=O)(N1CCNCC1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)C(=O)N1CCNCC1)C
• InChI: InChI=1S/C14H20N2O/c1-11(2)12-3-5-13(6-4-12)14(17)16-9-7-15-8-10-16/h3-6,11,15H,7-10H2,1-2H3
• InChIKey: HYPVDIPJTCMUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-(4-isopropylbenzoyl)piperazine
• Synonyms: 1-(4-isopropylbenzoyl)piperazine

Database IDs

• MDL Number: MFCD06795920
• PubChem SID: 164310632
• PubChem CID: 16769426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29369232
• LogD (pH = 7.4): 1.420198
• Log P: 1.980319
• Molar Refractivity: 69.876 cm^3
• Polarizability: 26.772404 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%