1-(3,4-dimethylphenyl)-2-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 279655
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C(=O)(c1cc(c(cc1)C)C)CN1CCNCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)CN1CCNCC1
• InChI: InChI=1S/C14H20N2O/c1-11-3-4-13(9-12(11)2)14(17)10-16-7-5-15-6-8-16/h3-4,9,15H,5-8,10H2,1-2H3
• InChIKey: VBYMJACGYPIFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-2-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-2-(piperazin-1-yl)ethanone
• Synonyms: 1-(3,4-dimethylphenyl)-2-piperazin-1-ylethanone

Database IDs

• MDL Number: MFCD06254929
• PubChem SID: 164335565
• PubChem CID: 4739558

CALCULATED PROPERTIES

• Acid pKa: 17.192747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1755334
• LogD (pH = 7.4): 0.20458573
• Log P: 1.9133062
• Molar Refractivity: 70.7276 cm^3
• Polarizability: 27.294447 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.121

Product Information

• Purity: 95%