4-[(methylamino)methyl]-N-phenylpiperidine-1-carboxamide hydrochloride

• ChemBase ID: 244746
• Molecular Formular: C14H22ClN3O
• Molecular Mass: 283.79698
• Monoisotopic Mass: 283.14514002
• SMILES: C(=O)(N1CCC(CC1)CNC)Nc1ccccc1.Cl
• Canonical SMILES: CNCC1CCN(CC1)C(=O)Nc1ccccc1.Cl
• InChI: InChI=1S/C14H21N3O.ClH/c1-15-11-12-7-9-17(10-8-12)14(18)16-13-5-3-2-4-6-13;/h2-6,12,15H,7-11H2,1H3,(H,16,18);1H
• InChIKey: PAQSWQYLIZSERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylamino)methyl]-N-phenylpiperidine-1-carboxamide hydrochloride
• IUPAC Traditional name: 4-[(methylamino)methyl]-N-phenylpiperidine-1-carboxamide hydrochloride
• Synonyms: 4-[(methylamino)methyl]-N-phenylpiperidine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22741238
• PubChem SID: 164300656
• PubChem CID: 71757575

CALCULATED PROPERTIES

• Acid pKa: 13.425109
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8026444
• LogD (pH = 7.4): -1.3511004
• Log P: 1.4291217
• Molar Refractivity: 74.3655 cm^3
• Polarizability: 28.190794 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.628

Product Information

• Purity: 95%