N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 254387
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(NCc1cnccc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCc1cccnc1
• InChI: InChI=1S/C12H17N3O/c16-12(11-3-6-13-7-4-11)15-9-10-2-1-5-14-8-10/h1-2,5,8,11,13H,3-4,6-7,9H2,(H,15,16)
• InChIKey: AJYLRDRZBOYTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD02922440
• PubChem SID: 164310297
• PubChem CID: 883879

CALCULATED PROPERTIES

• Acid pKa: 15.365783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4947443
• LogD (pH = 7.4): -2.838791
• Log P: -0.19623369
• Molar Refractivity: 62.2499 cm^3
• Polarizability: 24.321009 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -0.935

Product Information

• Purity: 95%