N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 700376
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: C(c1c(cc(cc1)C)C)(NC(=O)CCc1ccncc1)c1cnccc1
• Canonical SMILES: O=C(NC(c1ccc(cc1C)C)c1cccnc1)CCc1ccncc1
• InChI: InChI=1S/C22H23N3O/c1-16-5-7-20(17(2)14-16)22(19-4-3-11-24-15-19)25-21(26)8-6-18-9-12-23-13-10-18/h3-5,7,9-15,22H,6,8H2,1-2H3,(H,25,26)
• InChIKey: SGEGETUBKNBKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.094519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3918324
• LogD (pH = 7.4): 3.5698807
• Log P: 3.5725074
• Molar Refractivity: 103.3495 cm^3
• Polarizability: 39.832504 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -2.59
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6