3-(3-methylphenyl)-1-(piperazin-1-yl)propan-1-one

• ChemBase ID: 272506
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C(=O)CCc2cc(ccc2)C)CCNCC1
• Canonical SMILES: Cc1cccc(c1)CCC(=O)N1CCNCC1
• InChI: InChI=1S/C14H20N2O/c1-12-3-2-4-13(11-12)5-6-14(17)16-9-7-15-8-10-16/h2-4,11,15H,5-10H2,1H3
• InChIKey: JJFJYIUGAFBTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-1-(piperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(3-methylphenyl)-1-(piperazin-1-yl)propan-1-one
• Synonyms: 3-(3-methylphenyl)-1-(piperazin-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD11584777
• PubChem SID: 164328416
• PubChem CID: 28277666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60142964
• LogD (pH = 7.4): 1.112624
• Log P: 1.6734654
• Molar Refractivity: 69.3788 cm^3
• Polarizability: 26.995459 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%