1-(piperazin-1-yl)cyclohexane-1-carbonitrile

• ChemBase ID: 251620
• Molecular Formular: C11H19N3
• Molecular Mass: 193.28866
• Monoisotopic Mass: 193.15789762
• SMILES: N1(C2(C#N)CCCCC2)CCNCC1
• Canonical SMILES: N#CC1(CCCCC1)N1CCNCC1
• InChI: InChI=1S/C11H19N3/c12-10-11(4-2-1-3-5-11)14-8-6-13-7-9-14/h13H,1-9H2
• InChIKey: COPVGSODXBYSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(piperazin-1-yl)cyclohexane-1-carbonitrile
• Synonyms: 1-piperazin-1-ylcyclohexanecarbonitrile

Database IDs

• MDL Number: MFCD07692336
• PubChem SID: 164307530
• PubChem CID: 7131809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8978379
• LogD (pH = 7.4): -0.5829346
• Log P: 1.2175909
• Molar Refractivity: 56.8614 cm^3
• Polarizability: 22.4296 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 321 - 323°C
• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%