3-(4-hydroxyphenyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide

• ChemBase ID: 379623
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: C(NC(=O)CCc1ccc(cc1)O)(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C22H22N2O2/c1-16-2-7-18(8-3-16)22(19-12-14-23-15-13-19)24-21(26)11-6-17-4-9-20(25)10-5-17/h2-5,7-10,12-15,22,25H,6,11H2,1H3,(H,24,26)
• InChIKey: CQLXLUHKINWENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide
• Synonyms: 3-(4-hydroxyphenyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8668659
• LogD (pH = 7.4): 3.9682548
• Log P: 3.9731932
• Molar Refractivity: 102.4461 cm^3
• Polarizability: 39.565254 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -2.27
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6