1-(adamantane-1-carbonyl)piperazine hydrochloride

• ChemBase ID: 254885
• Molecular Formular: C15H25ClN2O
• Molecular Mass: 284.8248
• Monoisotopic Mass: 284.16554111
• SMILES: C12(C(=O)N3CCNCC3)CC3CC(C2)CC(C1)C3.Cl
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)N1CCNCC1.Cl
• InChI: InChI=1S/C15H24N2O.ClH/c18-14(17-3-1-16-2-4-17)15-8-11-5-12(9-15)7-13(6-11)10-15;/h11-13,16H,1-10H2;1H
• InChIKey: RDADYMRYTSZHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantane-1-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(adamantane-1-carbonyl)piperazine hydrochloride
• Synonyms: 1-(adamantan-1-ylcarbonyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD09763782
• PubChem SID: 164310795
• PubChem CID: 17233942

CALCULATED PROPERTIES

• Log P: 1.4842575
• Molar Refractivity: 70.7593 cm^3
• Polarizability: 28.175423 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7906165
• LogD (pH = 7.4): 0.9234372

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%