6-oxo-N-[3-(pyridin-4-yl)propyl]-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 496161
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: [nH]1c(C(=O)NCCCc2ccncc2)cccc1=O
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C14H15N3O2/c18-13-5-1-4-12(17-13)14(19)16-8-2-3-11-6-9-15-10-7-11/h1,4-7,9-10H,2-3,8H2,(H,16,19)(H,17,18)
• InChIKey: JKCCQPDUAYTVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[3-(pyridin-4-yl)propyl]-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 6-oxo-N-[3-(pyridin-4-yl)propyl]-1H-pyridine-2-carboxamide
• Synonyms: 6-oxo-N-(3-pyridin-4-ylpropyl)-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: -0.63
• LOG S: -0.55
• Polar Surface Area: 74.85 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.576451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18451938
• LogD (pH = 7.4): 0.29695535
• Log P: 0.30125242
• Molar Refractivity: 73.8812 cm^3
• Polarizability: 27.212791 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5