N-benzylpiperazine-1-carboxamide hydrochloride

• ChemBase ID: 253051
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: C(=O)(N1CCNCC1)NCc1ccccc1.Cl
• Canonical SMILES: O=C(N1CCNCC1)NCc1ccccc1.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c16-12(15-8-6-13-7-9-15)14-10-11-4-2-1-3-5-11;/h1-5,13H,6-10H2,(H,14,16);1H
• InChIKey: YASPZEOFWKIMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzylpiperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: N-benzylpiperazine-1-carboxamide hydrochloride
• Synonyms: N-benzylpiperazine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD08692486
• PubChem SID: 164308961
• PubChem CID: 17400262

CALCULATED PROPERTIES

• Acid pKa: 15.389422
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7755352
• LogD (pH = 7.4): -0.06215515
• Log P: 0.4957391
• Molar Refractivity: 63.2007 cm^3
• Polarizability: 24.515057 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.361

Product Information

• Purity: 95%
• Salt Data: HCl