N-ethyl-2-[4-(2-phenoxyacetyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 530745
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-21-20(26)17-9-6-10-22-19(17)24-13-11-23(12-14-24)18(25)15-27-16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3,(H,21,26)
• InChIKey: ACNIIOYAWYCYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[4-(2-phenoxyacetyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-2-[4-(2-phenoxyacetyl)piperazin-1-yl]pyridine-3-carboxamide
• Synonyms: N-ethyl-2-[4-(phenoxyacetyl)-1-piperazinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.209183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3407155
• LogD (pH = 7.4): 1.478026
• Log P: 1.4801166
• Molar Refractivity: 103.6503 cm^3
• Polarizability: 38.902348 Å^3
• Polar Surface Area: 74.77 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: 1.36
• LOG S: -3.04
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6