1-(piperazin-1-yl)cyclopentane-1-carbonitrile

• ChemBase ID: 251619
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: N1(C2(C#N)CCCC2)CCNCC1
• Canonical SMILES: N#CC1(CCCC1)N1CCNCC1
• InChI: InChI=1S/C10H17N3/c11-9-10(3-1-2-4-10)13-7-5-12-6-8-13/h12H,1-8H2
• InChIKey: OMZRBDHPZQUXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-(piperazin-1-yl)cyclopentane-1-carbonitrile
• Synonyms: 1-piperazin-1-ylcyclopentanecarbonitrile

Database IDs

• MDL Number: MFCD07838471
• PubChem SID: 164307529
• PubChem CID: 9397977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3421671
• LogD (pH = 7.4): -1.0273525
• Log P: 0.7730223
• Molar Refractivity: 52.2604 cm^3
• Polarizability: 20.586195 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): 0.537

Product Information

• Purity: 95%