N-benzyl-4-(pyridin-3-ylformamido)butanamide

• ChemBase ID: 182616
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: C(=O)(c1cnccc1)NCCCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1)CCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H19N3O2/c21-16(20-12-14-6-2-1-3-7-14)9-5-11-19-17(22)15-8-4-10-18-13-15/h1-4,6-8,10,13H,5,9,11-12H2,(H,19,22)(H,20,21)
• InChIKey: JZIFNTFCHKSWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(pyridin-3-ylformamido)butanamide
• IUPAC Traditional name: N-benzyl-4-(pyridin-3-ylformamido)butanamide

Database IDs

• PubChem SID: 164238526
• PubChem CID: 1753818

CALCULATED PROPERTIES

• Acid pKa: 13.827295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.96964663
• LogD (pH = 7.4): 0.97468865
• Log P: 0.97475356
• Molar Refractivity: 84.7467 cm^3
• Polarizability: 32.270844 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds