4-[4-(aminomethyl)benzoyl]piperazin-2-one

• ChemBase ID: 259304
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: N1(C(=O)c2ccc(cc2)CN)CC(=O)NCC1
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C12H15N3O2/c13-7-9-1-3-10(4-2-9)12(17)15-6-5-14-11(16)8-15/h1-4H,5-8,13H2,(H,14,16)
• InChIKey: BZJHVVHXCYWYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(aminomethyl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 4-[4-(aminomethyl)benzoyl]piperazin-2-one
• Synonyms: 4-{[4-(aminomethyl)phenyl]carbonyl}piperazin-2-one

Database IDs

• MDL Number: MFCD09046752
• PubChem SID: 164315214
• PubChem CID: 16774372

CALCULATED PROPERTIES

• Acid pKa: 13.821866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8545284
• LogD (pH = 7.4): -2.8225749
• Log P: -0.8798015
• Molar Refractivity: 64.2377 cm^3
• Polarizability: 24.382492 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.487

Product Information

• Purity: 95%