tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]carbamate

• ChemBase ID: 101736
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C(=O)(NCC1CCN(Cc2ccccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)19-13-15-9-11-20(12-10-15)14-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,19,21)
• InChIKey: SOXSDIKJHXTJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(1-benzyl-4-piperidinyl)methyl]carbamate

Database IDs

• CAS Number: 173340-23-3
• MDL Number: MFCD04123925
• PubChem SID: 162087988
• PubChem CID: 2824066

CALCULATED PROPERTIES

• Acid pKa: 15.802423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16957605
• LogD (pH = 7.4): 1.3743227
• Log P: 3.0785186
• Molar Refractivity: 89.6735 cm^3
• Polarizability: 35.126133 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%