1-(3-cyanopyridin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 33907
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(N2CCC(C(=O)N)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C12H14N4O/c13-8-10-2-1-5-15-12(10)16-6-3-9(4-7-16)11(14)17/h1-2,5,9H,3-4,6-7H2,(H2,14,17)
• InChIKey: FWUQIBARTSKYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanopyridin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(3-cyanopyridin-2-yl)piperidine-4-carboxamide
• Synonyms: 1-(3-Cyanopyridin-2-yl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD03086333
• PubChem SID: 160997214
• PubChem CID: 2813162

CALCULATED PROPERTIES

• Acid pKa: 14.847047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57940906
• LogD (pH = 7.4): 0.5803273
• Log P: 0.580339
• Molar Refractivity: 64.5689 cm^3
• Polarizability: 23.946 Å^3
• Polar Surface Area: 83.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -0.775

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%