N-(3,4-dimethylphenyl)-2-{[3-(pyridin-4-yl)propyl]amino}acetamide

• ChemBase ID: 771749
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: C(=O)(Nc1cc(c(cc1)C)C)CNCCCc1ccncc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CNCCCc1ccncc1
• InChI: InChI=1S/C18H23N3O/c1-14-5-6-17(12-15(14)2)21-18(22)13-20-9-3-4-16-7-10-19-11-8-16/h5-8,10-12,20H,3-4,9,13H2,1-2H3,(H,21,22)
• InChIKey: KUHKKCGNDKEQSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-2-{[3-(pyridin-4-yl)propyl]amino}acetamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-2-{[3-(pyridin-4-yl)propyl]amino}acetamide
• Synonyms: N-(3,4-dimethylphenyl)-2-[(3-pyridin-4-ylpropyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.82744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28271297
• LogD (pH = 7.4): 1.6302187
• Log P: 2.98628
• Molar Refractivity: 90.9494 cm^3
• Polarizability: 34.417046 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -2.22
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7