benzyl 4-cyanopiperidine-1-carboxylate

• ChemBase ID: 286705
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: N#CC1CCN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H16N2O2/c15-10-12-6-8-16(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-9,11H2
• InChIKey: UGKXZMBTBFELAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-cyanopiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-cyanopiperidine-1-carboxylate
• Synonyms: Benzyl 4-cyanopiperidine-1-carboxylate

Database IDs

• CAS Number: 161609-84-3
• MDL Number: MFCD04115340
• PubChem SID: 180672236
• PubChem CID: 22028286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8918875
• LogD (pH = 7.4): 1.8918875
• Log P: 1.8918875
• Molar Refractivity: 67.8567 cm^3
• Polarizability: 26.074074 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%