tert-butyl N-[1-(benzylcarbamoyl)piperidin-4-yl]carbamate

• ChemBase ID: 50940
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(N1CCC(NC(=O)OC(C)(C)C)CC1)NCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)OC(C)(C)C)NCc1ccccc1
• InChI: InChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)20-15-9-11-21(12-10-15)16(22)19-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: PHHJQSSIIIXILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(benzylcarbamoyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(benzylcarbamoyl)piperidin-4-yl]carbamate
• Synonyms: (1-Benzylcarbamoyl-piperidin-4-yl)-carbamic acid tert-butyl ester

Database IDs

• MDL Number: MFCD14707643
• PubChem SID: 162055703
• PubChem CID: 46949979

CALCULATED PROPERTIES

• Acid pKa: 14.590718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7349426
• LogD (pH = 7.4): 1.7349426
• Log P: 1.7349427
• Molar Refractivity: 92.7001 cm^3
• Polarizability: 35.950012 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false