1-(adamantane-1-carbonyl)piperazine

• ChemBase ID: 252457
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: C12(C(=O)N3CCNCC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)N1CCNCC1
• InChI: InChI=1S/C15H24N2O/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
• InChIKey: XAFSAELWLMDLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantane-1-carbonyl)piperazine
• IUPAC Traditional name: 1-(adamantane-1-carbonyl)piperazine
• Synonyms: 1-(1-adamantylcarbonyl)piperazine

Database IDs

• CAS Number: 29869-08-7
• MDL Number: MFCD09787917
• PubChem SID: 164308367
• PubChem CID: 17233943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7906165
• LogD (pH = 7.4): 0.9234372
• 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

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%