ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate

• ChemBase ID: 40111
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1(ccc(cc1)C#N)N1CCC(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1)C#N
• InChI: InChI=1S/C15H18N2O2/c1-2-19-15(18)13-7-9-17(10-8-13)14-5-3-12(11-16)4-6-14/h3-6,13H,2,7-10H2,1H3
• InChIKey: LIWHXOHASZYDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(4-cyanophenyl)-4-piperidinecarboxylate; Ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate

Database IDs

• CAS Number: 352018-90-7
• MDL Number: MFCD03086198
• PubChem SID: 162044874
• PubChem CID: 2779638

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5123491
• LogD (pH = 7.4): 2.513188
• Log P: 2.5131986
• Molar Refractivity: 74.1078 cm^3
• Polarizability: 28.065536 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 72 °C; 71-72°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%