4-[(1-phenylbutyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase ID: 679476
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: [n+]1([O-])ccc(C(=O)NC(c2ccccc2)CCC)cc1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C16H18N2O2/c1-2-6-15(13-7-4-3-5-8-13)17-16(19)14-9-11-18(20)12-10-14/h3-5,7-12,15H,2,6H2,1H3,(H,17,19)
• InChIKey: YUTFALUBYVCFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-phenylbutyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-[(1-phenylbutyl)carbamoyl]pyridin-1-ium-1-olate
• Synonyms: N-(1-phenylbutyl)isonicotinamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6778678
• LogD (pH = 7.4): 1.677872
• Log P: 1.6778721
• Molar Refractivity: 79.3449 cm^3
• Polarizability: 29.677633 Å^3
• Polar Surface Area: 56.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.77
• Polar Surface Area: 56.04 Å^2
• Rotatable Bonds: 3