6-[4-(hydroxymethyl)phenyl]-N,N-dimethylpyridine-2-carboxamide

• ChemBase ID: 502460
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: n1c(C(=O)N(C)C)cccc1c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1cccc(n1)C(=O)N(C)C
• InChI: InChI=1S/C15H16N2O2/c1-17(2)15(19)14-5-3-4-13(16-14)12-8-6-11(10-18)7-9-12/h3-9,18H,10H2,1-2H3
• InChIKey: OLZFVHMVJUMLIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(hydroxymethyl)phenyl]-N,N-dimethylpyridine-2-carboxamide
• IUPAC Traditional name: 6-[4-(hydroxymethyl)phenyl]-N,N-dimethylpyridine-2-carboxamide
• Synonyms: 6-[4-(hydroxymethyl)phenyl]-N,N-dimethylpyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7051383
• LogD (pH = 7.4): 1.705142
• Log P: 1.705142
• Molar Refractivity: 73.981 cm^3
• Polarizability: 29.364922 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.27
• LOG S: -2.61
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3