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

• ChemBase ID: 49836
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: C(=O)(Nc1c(C)cccc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccccc1C.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c1-10-4-2-3-5-12(10)15-13(16)11-6-8-14-9-7-11;/h2-5,11,14H,6-9H2,1H3,(H,15,16);1H
• InChIKey: RYLYPJCJJUUPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-methylphenyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(2-Methylphenyl)-4-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562714
• PubChem SID: 162054599
• PubChem CID: 56832194

CALCULATED PROPERTIES

• Acid pKa: 14.188758
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3980153
• LogD (pH = 7.4): -0.8135747
• Log P: 1.8279555
• Molar Refractivity: 66.3938 cm^3
• Polarizability: 25.140654 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false