4-(piperazin-1-yl)benzamide hydrochloride

• ChemBase ID: 276485
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: N1(c2ccc(C(=O)N)cc2)CCNCC1.Cl
• Canonical SMILES: NC(=O)c1ccc(cc1)N1CCNCC1.Cl
• InChI: InChI=1S/C11H15N3O.ClH/c12-11(15)9-1-3-10(4-2-9)14-7-5-13-6-8-14;/h1-4,13H,5-8H2,(H2,12,15);1H
• InChIKey: JIMBXSDGEWPWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)benzamide hydrochloride
• IUPAC Traditional name: 4-(piperazin-1-yl)benzamide hydrochloride
• Synonyms: 4-(piperazin-1-yl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD19382205
• PubChem SID: 164332395
• PubChem CID: 54594212

CALCULATED PROPERTIES

• Acid pKa: 15.26004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5993056
• LogD (pH = 7.4): -1.069777
• Log P: 0.3960016
• Molar Refractivity: 60.3204 cm^3
• Polarizability: 22.460655 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 0.292

Product Information

• Purity: 95%