N-(2-hydroxyphenyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 243845
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(Nc1c(O)cccc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccccc1O.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c15-11-4-2-1-3-10(11)14-12(16)9-5-7-13-8-6-9;/h1-4,9,13,15H,5-8H2,(H,14,16);1H
• InChIKey: XRWQKJHKNWZDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyphenyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-hydroxyphenyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(2-hydroxyphenyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22628386
• PubChem SID: 164299755
• PubChem CID: 71757354

CALCULATED PROPERTIES

• Acid pKa: 8.7676325
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1879308
• LogD (pH = 7.4): -1.278973
• Log P: -0.15711783
• Molar Refractivity: 63.3335 cm^3
• Polarizability: 23.976885 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.336

Product Information

• Purity: 95%