3-(4-benzylpiperidin-1-yl)-3-oxopropanenitrile

• ChemBase ID: 36868
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: c1ccc(CC2CCN(C(=O)CC#N)CC2)cc1
• Canonical SMILES: N#CCC(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H18N2O/c16-9-6-15(18)17-10-7-14(8-11-17)12-13-4-2-1-3-5-13/h1-5,14H,6-8,10-12H2
• InChIKey: ZCRMYTZFCMQXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylpiperidin-1-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-benzylpiperidin-1-yl)-3-oxopropanenitrile
• Synonyms: 3-(4-Benzylpiperidin-1-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD01353601
• PubChem SID: 161000175
• PubChem CID: 1540933

CALCULATED PROPERTIES

• Acid pKa: 12.44185
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.082999
• LogD (pH = 7.4): 2.082995
• Log P: 2.082999
• Molar Refractivity: 70.9693 cm^3
• Polarizability: 27.146261 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false