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

• ChemBase ID: 33628
• Molecular Formular: C17H23N3
• Molecular Mass: 269.38462
• Monoisotopic Mass: 269.18919775
• SMILES: C1(N2CCCC2)(C#N)CCN(CC1)Cc1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C17H23N3/c18-15-17(20-10-4-5-11-20)8-12-19(13-9-17)14-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-14H2
• InChIKey: QYTCSUCLFRIBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026892
• PubChem SID: 160996935
• PubChem CID: 25219319

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.55616605
• LogD (pH = 7.4): 1.3012528
• Log P: 2.1113255
• Molar Refractivity: 82.6965 cm^3
• Polarizability: 32.047348 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false