benzyl N-(piperidin-3-ylmethyl)carbamate hydrochloride

• ChemBase ID: 290088
• Molecular Formular: C14H21ClN2O2
• Molecular Mass: 284.78174
• Monoisotopic Mass: 284.1291556
• SMILES: O=C(OCc1ccccc1)NCC1CNCCC1.Cl
• Canonical SMILES: O=C(OCc1ccccc1)NCC1CCCNC1.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c17-14(16-10-13-7-4-8-15-9-13)18-11-12-5-2-1-3-6-12;/h1-3,5-6,13,15H,4,7-11H2,(H,16,17);1H
• InChIKey: MACXIWCHAVQVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(piperidin-3-ylmethyl)carbamate hydrochloride
• IUPAC Traditional name: benzyl N-(piperidin-3-ylmethyl)carbamate hydrochloride
• Synonyms: Benzyl (piperidin-3-ylmethyl)carbamate hydrochloride

Database IDs

• CAS Number: 676621-99-1
• PubChem SID: 180675619
• PubChem CID: 22350243

CALCULATED PROPERTIES

• Acid pKa: 15.637285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5448346
• LogD (pH = 7.4): -1.0001293
• Log P: 1.6830677
• Molar Refractivity: 70.4744 cm^3
• Polarizability: 27.75275 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%