ethyl 1-(4-cyanopyridin-2-yl)piperidine-4-carboxylate

• ChemBase ID: 101328
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: N1(c2nccc(C#N)c2)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nccc(c1)C#N
• InChI: InChI=1S/C14H17N3O2/c1-2-19-14(18)12-4-7-17(8-5-12)13-9-11(10-15)3-6-16-13/h3,6,9,12H,2,4-5,7-8H2,1H3
• InChIKey: IAIJZMCYSMAKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-cyanopyridin-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-cyanopyridin-2-yl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(4-cyanopyrid-2-yl)piperidine-4-carboxylate

Database IDs

• CAS Number: 906352-67-8
• MDL Number: MFCD09025864
• PubChem SID: 162088883
• PubChem CID: 18525853

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8897903
• LogD (pH = 7.4): 1.8899812
• Log P: 1.8899837
• Molar Refractivity: 72.2644 cm^3
• Polarizability: 27.183352 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%