N-ethyl-6-[(1E)-pent-1-en-1-yl]pyridine-3-carboxamide

• ChemBase ID: 583803
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: c1(C(=O)NCC)cnc(/C=C/CCC)cc1
• Canonical SMILES: CCC/C=C/c1ccc(cn1)C(=O)NCC
• InChI: InChI=1S/C13H18N2O/c1-3-5-6-7-12-9-8-11(10-15-12)13(16)14-4-2/h6-10H,3-5H2,1-2H3,(H,14,16)/b7-6+
• InChIKey: FNWWFGILPBUEQT-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-[(1E)-pent-1-en-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-[(1E)-pent-1-en-1-yl]pyridine-3-carboxamide
• Synonyms: N-ethyl-6-[(1E)-pent-1-en-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4297473
• LogD (pH = 7.4): 2.432794
• Log P: 2.4328332
• Molar Refractivity: 66.7395 cm^3
• Polarizability: 24.988768 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -3.12
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5