4-phenyl-N-[1-(pyridin-3-yl)propan-2-yl]butanamide

• ChemBase ID: 580767
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: C(=O)(NC(Cc1cnccc1)C)CCCc1ccccc1
• Canonical SMILES: O=C(NC(Cc1cccnc1)C)CCCc1ccccc1
• InChI: InChI=1S/C18H22N2O/c1-15(13-17-10-6-12-19-14-17)20-18(21)11-5-9-16-7-3-2-4-8-16/h2-4,6-8,10,12,14-15H,5,9,11,13H2,1H3,(H,20,21)
• InChIKey: INNCVSBUYJQSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-[1-(pyridin-3-yl)propan-2-yl]butanamide
• IUPAC Traditional name: 4-phenyl-N-[1-(pyridin-3-yl)propan-2-yl]butanamide
• Synonyms: N-(1-methyl-2-pyridin-3-ylethyl)-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.702503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0383537
• LogD (pH = 7.4): 3.1276019
• Log P: 3.1289017
• Molar Refractivity: 84.916 cm^3
• Polarizability: 33.142307 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -2.18
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7