N-cyclohexylpiperazine-1-carboxamide hydrochloride

• ChemBase ID: 254711
• Molecular Formular: C11H22ClN3O
• Molecular Mass: 247.76488
• Monoisotopic Mass: 247.14514002
• SMILES: C(=O)(N1CCNCC1)NC1CCCCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)NC1CCCCC1.Cl
• InChI: InChI=1S/C11H21N3O.ClH/c15-11(14-8-6-12-7-9-14)13-10-4-2-1-3-5-10;/h10,12H,1-9H2,(H,13,15);1H
• InChIKey: GGNALIFPEFKYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863347
• PubChem SID: 164310621
• PubChem CID: 24746865

CALCULATED PROPERTIES

• Acid pKa: 15.606738
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7007378
• LogD (pH = 7.4): 0.012642261
• Log P: 0.5705365
• Molar Refractivity: 59.6023 cm^3
• Polarizability: 23.405476 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315 - 317°C
• Hydrophobicity(logP): 1.764

Product Information

• Purity: 95%