tert-butyl 4-cyano-4-phenylpiperidine-1-carboxylate

• ChemBase ID: 309864
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C17H22N2O2/c1-16(2,3)21-15(20)19-11-9-17(13-18,10-12-19)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3
• InChIKey: QZJPNISMAWIZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-cyano-4-phenylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-cyano-4-phenylpiperidine-1-carboxylate
• Synonyms: tert-butyl 4-cyano-4-phenyl-1-piperidinecarboxylate

Database IDs

• CAS Number: 158144-79-7
• MDL Number: MFCD09056769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9111924
• LogD (pH = 7.4): 2.9111924
• Log P: 2.9111924
• Molar Refractivity: 81.6457 cm^3
• Polarizability: 31.594576 Å^3
• Polar Surface Area: 53.33 Å^2