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

• ChemBase ID: 267607
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: C(=O)(Nc1ccc(C#N)cc1)C1CCNCC1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)C1CCNCC1
• InChI: InChI=1S/C13H15N3O/c14-9-10-1-3-12(4-2-10)16-13(17)11-5-7-15-8-6-11/h1-4,11,15H,5-8H2,(H,16,17)
• InChIKey: NUPOLOKBKIZZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09815017
• PubChem SID: 164323517
• PubChem CID: 18072370

CALCULATED PROPERTIES

• Acid pKa: 13.735743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0553403
• LogD (pH = 7.4): -1.4708979
• Log P: 1.1706302
• Molar Refractivity: 67.0742 cm^3
• Polarizability: 25.199461 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%