phenyl N-(piperidin-4-yl)carbamate hydrochloride

• ChemBase ID: 269048
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(NC1CCNCC1)Oc1ccccc1.Cl
• Canonical SMILES: O=C(Oc1ccccc1)NC1CCNCC1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c15-12(14-10-6-8-13-9-7-10)16-11-4-2-1-3-5-11;/h1-5,10,13H,6-9H2,(H,14,15);1H
• InChIKey: XMKJWNPWUUVREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(piperidin-4-yl)carbamate hydrochloride
• IUPAC Traditional name: phenyl N-(piperidin-4-yl)carbamate hydrochloride
• Synonyms: phenyl N-(piperidin-4-yl)carbamate hydrochloride

Database IDs

• MDL Number: MFCD16817480
• PubChem SID: 164324958
• PubChem CID: 50988760

CALCULATED PROPERTIES

• Acid pKa: 14.583182
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.105802
• LogD (pH = 7.4): -1.4214064
• Log P: 1.1143955
• Molar Refractivity: 60.9202 cm^3
• Polarizability: 24.053194 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%