N-benzyl-4-methylpiperidine-4-carboxamide hydrochloride

• ChemBase ID: 37812
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: C1CNCCC1(C)C(=O)NCc1ccccc1.Cl
• Canonical SMILES: O=C(C1(C)CCNCC1)NCc1ccccc1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c1-14(7-9-15-10-8-14)13(17)16-11-12-5-3-2-4-6-12;/h2-6,15H,7-11H2,1H3,(H,16,17);1H
• InChIKey: RYLBMHFKDUQWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-methylpiperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-benzyl-4-methylpiperidine-4-carboxamide hydrochloride
• Synonyms: N-Benzyl-4-methylpiperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD12028319
• PubChem SID: 161001119
• PubChem CID: 46737015

CALCULATED PROPERTIES

• Acid pKa: 15.865731
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.647465
• LogD (pH = 7.4): -1.0428728
• Log P: 1.577453
• Molar Refractivity: 68.9078 cm^3
• Polarizability: 27.072151 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false