1-(piperidin-1-yl)cyclohexane-1-carbonitrile

• ChemBase ID: 1326
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: N1(C2(CCCCC2)C#N)CCCCC1
• Canonical SMILES: N#CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2
• InChIKey: WWSAYKJWUZJLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-1-yl)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(piperidin-1-yl)cyclohexane-1-carbonitrile
• Synonyms: 1-Piperidinocyclohexanecarbonitrile; 1-Piperidin-1-ylcyclohexanecarbonitrile

Database IDs

• CAS Number: 3867-15-0
• MDL Number: MFCD00179761
• PubChem SID: 46507601; 160964786
• PubChem CID: 62529

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1156094
• LogD (pH = 7.4): 2.4645028
• Log P: 2.6038854
• Molar Refractivity: 58.248 cm^3
• Polarizability: 22.74905 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.73
• LOG S: -2.57
• Solubility (Water): 5.22e-01 g/l

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

DrugBank - DB01539

Drug information: illicit; experimental