N'-(4-methylphenyl)-N-[3-(pyridin-4-yl)propyl]propanediamide

• ChemBase ID: 571085
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(CC(=O)NCCCc1ccncc1)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCCc1ccncc1
• InChI: InChI=1S/C18H21N3O2/c1-14-4-6-16(7-5-14)21-18(23)13-17(22)20-10-2-3-15-8-11-19-12-9-15/h4-9,11-12H,2-3,10,13H2,1H3,(H,20,22)(H,21,23)
• InChIKey: ZMQXMRMOPGZSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-methylphenyl)-N-[3-(pyridin-4-yl)propyl]propanediamide
• IUPAC Traditional name: N'-(4-methylphenyl)-N-[3-(pyridin-4-yl)propyl]propanediamide
• Synonyms: N-(4-methylphenyl)-N'-(3-pyridin-4-ylpropyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.217346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1566699
• LogD (pH = 7.4): 2.271626
• Log P: 2.27337
• Molar Refractivity: 90.8369 cm^3
• Polarizability: 34.239532 Å^3
• Polar Surface Area: 71.09 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: 1.69
• LOG S: -1.61
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7