N-(4-chlorophenyl)piperazine-1-carboxamide

• ChemBase ID: 124610
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: C(=O)(N1CCNCC1)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(N1CCNCC1)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C11H14ClN3O/c12-9-1-3-10(4-2-9)14-11(16)15-7-5-13-6-8-15/h1-4,13H,5-8H2,(H,14,16)
• InChIKey: NEMZGGVOBLEPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(4-chlorophenyl)piperazine-1-carboxamide
• Synonyms: N-(4-chlorophenyl)piperazine-1-carboxamide

Database IDs

• MDL Number: MFCD08444691
• PubChem SID: 162218963
• PubChem CID: 16228142

CALCULATED PROPERTIES

• Acid pKa: 13.37259
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8783812
• LogD (pH = 7.4): 0.8349958
• Log P: 1.3928791
• Molar Refractivity: 64.9513 cm^3
• Polarizability: 24.544962 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.808

Product Information

• Purity: 95%