N-(3-methylphenyl)piperidine-3-carboxamide hydrochloride

• ChemBase ID: 49861
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: C(=O)(Nc1cc(ccc1)C)C1CNCCC1.Cl
• Canonical SMILES: O=C(C1CCCNC1)Nc1cccc(c1)C.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c1-10-4-2-6-12(8-10)15-13(16)11-5-3-7-14-9-11;/h2,4,6,8,11,14H,3,5,7,9H2,1H3,(H,15,16);1H
• InChIKey: NBHIGVHLSDVFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)piperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-methylphenyl)piperidine-3-carboxamide hydrochloride
• Synonyms: N-(3-Methylphenyl)-3-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562732
• PubChem SID: 162054624
• PubChem CID: 56832204

CALCULATED PROPERTIES

• Acid pKa: 13.99505
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2021112
• LogD (pH = 7.4): -0.18353857
• Log P: 1.9838629
• Molar Refractivity: 66.2398 cm^3
• Polarizability: 25.140097 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