1-benzyl-4-(piperidin-1-yl)piperidine-4-carbonitrile

• ChemBase ID: 161433
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: c1(CN2CCC(CC2)(N2CCCCC2)C#N)ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H25N3/c19-16-18(21-11-5-2-6-12-21)9-13-20(14-10-18)15-17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-15H2
• InChIKey: XXZATAXHOSMHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(piperidin-1-yl)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-benzyl-4-(piperidin-1-yl)piperidine-4-carbonitrile
• Synonyms: 1'-(Phenylmethyl)-[1,4'-bipiperidine]-4'-carbonitrile; 1'-Benzyl-1,4'-bipiperidine-4'-carbonitrile

Database IDs

• CAS Number: 84254-97-7
• PubChem SID: 162255568
• PubChem CID: 2733434

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08706806
• LogD (pH = 7.4): 1.7503177
• Log P: 2.5558941
• Molar Refractivity: 87.2975 cm^3
• Polarizability: 33.8933 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B232980

Piritramide intermediate.

REFERENCES

• van de Westeringh, C., et al.: J. Med. Chem., 7, 619 (1964)