2-cyclohexyl-2-(piperazin-1-yl)acetonitrile

• ChemBase ID: 261335
• Molecular Formular: C12H21N3
• Molecular Mass: 207.31524
• Monoisotopic Mass: 207.17354769
• SMILES: N1(C(C#N)C2CCCCC2)CCNCC1
• Canonical SMILES: N#CC(N1CCNCC1)C1CCCCC1
• InChI: InChI=1S/C12H21N3/c13-10-12(11-4-2-1-3-5-11)15-8-6-14-7-9-15/h11-12,14H,1-9H2
• InChIKey: FDMCVWUBMGJXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-2-(piperazin-1-yl)acetonitrile
• IUPAC Traditional name: 2-cyclohexyl-2-(piperazin-1-yl)acetonitrile
• Synonyms: 2-cyclohexyl-2-(piperazin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD09804769
• PubChem SID: 164317245
• PubChem CID: 20115509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5989832
• LogD (pH = 7.4): -0.28473097
• Log P: 1.5164129
• Molar Refractivity: 61.2977 cm^3
• Polarizability: 24.273516 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%