N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-(pyridin-3-yl)propanamide

• ChemBase ID: 844006
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1(c(=O)cccc1)CCCNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCCCn1ccccc1=O
• InChI: InChI=1S/C16H19N3O2/c20-15(8-7-14-5-3-9-17-13-14)18-10-4-12-19-11-2-1-6-16(19)21/h1-3,5-6,9,11,13H,4,7-8,10,12H2,(H,18,20)
• InChIKey: GEYIQVWSSMZYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-[3-(2-oxopyridin-1-yl)propyl]-3-(pyridin-3-yl)propanamide
• Synonyms: N-[3-(2-oxopyridin-1(2H)-yl)propyl]-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.0
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: -0.34

JChem

• Molar Refractivity: 82.367 cm^3
• Polarizability: 30.891205 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.56526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29168475
• LogD (pH = 7.4): 0.38227436
• Log P: 0.38359657