2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylpyridine-3-carboxamide

• ChemBase ID: 347779
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(C(=O)NCCCN2CCN(CC2)C)c(c2ccccc2)ccnc1C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-17-20(19(9-11-22-17)18-7-4-3-5-8-18)21(26)23-10-6-12-25-15-13-24(2)14-16-25/h3-5,7-9,11H,6,10,12-16H2,1-2H3,(H,23,26)
• InChIKey: PDPRCQBIJINHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylpyridine-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylpyridine-3-carboxamide
• Synonyms: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-phenylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.764067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4295182
• LogD (pH = 7.4): 0.4276178
• Log P: 1.5342091
• Molar Refractivity: 106.5385 cm^3
• Polarizability: 42.080738 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.24
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6