4-(pyrrolidin-1-yl)piperidine-4-carbonitrile

• ChemBase ID: 246745
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: C1(N2CCCC2)(C#N)CCNCC1
• Canonical SMILES: N#CC1(CCNCC1)N1CCCC1
• InChI: InChI=1S/C10H17N3/c11-9-10(3-5-12-6-4-10)13-7-1-2-8-13/h12H,1-8H2
• InChIKey: IHNDAQMLHNFVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)piperidine-4-carbonitrile
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)piperidine-4-carbonitrile
• Synonyms: 4-(pyrrolidin-1-yl)piperidine-4-carbonitrile

Database IDs

• MDL Number: MFCD11585210
• PubChem SID: 164302655
• PubChem CID: 28279236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2492924
• LogD (pH = 7.4): -1.7641214
• Log P: 0.003804446
• Molar Refractivity: 52.7892 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: 61 - 63°C
• Hydrophobicity(logP): -0.263

Product Information

• Purity: 95%