tert-butyl N-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]carbamate

• ChemBase ID: 270356
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: N1(c2ncc(C#N)cc2)CCC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)19-13-6-8-20(9-7-13)14-5-4-12(10-17)11-18-14/h4-5,11,13H,6-9H2,1-3H3,(H,19,21)
• InChIKey: FHVJGMSJNPXNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]carbamate
• Synonyms: tert-butyl N-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]carbamate

Database IDs

• MDL Number: MFCD17480374
• PubChem SID: 164326266
• PubChem CID: 50986487

CALCULATED PROPERTIES

• Acid pKa: 14.062612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.016981
• LogD (pH = 7.4): 2.0174403
• Log P: 2.017446
• Molar Refractivity: 84.6196 cm^3
• Polarizability: 32.003498 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.418

Product Information

• Purity: 95%