N-(3-cyanophenyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 266787
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: C(=O)(Nc1cc(C#N)ccc1)C1CCNCC1.Cl
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C13H15N3O.ClH/c14-9-10-2-1-3-12(8-10)16-13(17)11-4-6-15-7-5-11;/h1-3,8,11,15H,4-7H2,(H,16,17);1H
• InChIKey: VAHOCQKLZCSAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-cyanophenyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(3-cyanophenyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16040058
• PubChem SID: 164322697
• PubChem CID: 47002825

CALCULATED PROPERTIES

• Acid pKa: 13.667923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0553403
• LogD (pH = 7.4): -1.4708973
• Log P: 1.1706302
• Molar Refractivity: 67.0742 cm^3
• Polarizability: 25.19985 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%