N'-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)ethanediamide

• ChemBase ID: 489421
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C(=O)N)cccn1
• Canonical SMILES: NC(=O)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H23N5O2/c1-14-5-2-3-7-16(14)23-9-11-24(12-10-23)18-15(6-4-8-21-18)13-22-19(26)17(20)25/h2-8H,9-13H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: YWWVTCHCFTYLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)ethanediamide
• IUPAC Traditional name: N'-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)ethanediamide
• Synonyms: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1242965
• LogD (pH = 7.4): 1.7839375
• Log P: 1.8070025
• Molar Refractivity: 101.7673 cm^3
• Polarizability: 37.652256 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.82
• LOG S: -2.48
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5