2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxamide

• ChemBase ID: 261275
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c(C(=O)N)cccn1)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: NC(=O)c1cccnc1NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O/c19-17(23)16-7-4-10-20-18(16)21-15-8-11-22(12-9-15)13-14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2,(H2,19,23)(H,20,21)
• InChIKey: ZFQURTRTURRDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxamide
• Synonyms: 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD12912841
• PubChem SID: 164317185
• PubChem CID: 31535299

CALCULATED PROPERTIES

• Acid pKa: 13.784052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0026859
• LogD (pH = 7.4): 0.8507739
• Log P: 2.0747285
• Molar Refractivity: 93.5505 cm^3
• Polarizability: 34.844032 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%