tert-butyl N-(1-benzylpiperidin-3-yl)carbamate

• ChemBase ID: 257319
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C(=O)(NC1CN(Cc2ccccc2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)18-15-10-7-11-19(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,18,20)
• InChIKey: IJLXSEZUQISPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-benzylpiperidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-benzylpiperidin-3-yl)carbamate
• Synonyms: tert-butyl 1-benzylpiperidin-3-ylcarbamate

Database IDs

• CAS Number: 478828-62-5
• MDL Number: MFCD09261310
• PubChem SID: 164313229
• PubChem CID: 21947661

CALCULATED PROPERTIES

• Acid pKa: 14.925356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56405073
• LogD (pH = 7.4): 2.3326423
• Log P: 3.0753207
• Molar Refractivity: 84.6347 cm^3
• Polarizability: 33.282623 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.792

Product Information

• Purity: 95%