4-(6-aminopyridine-3-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase ID: 643989
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: N1(C(=O)CN(C(=O)c2cnc(cc2)N)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C17H18N4O3/c1-24-14-5-3-2-4-13(14)21-9-8-20(11-16(21)22)17(23)12-6-7-15(18)19-10-12/h2-7,10H,8-9,11H2,1H3,(H2,18,19)
• InChIKey: MWZKVLXQNKHYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-aminopyridine-3-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(6-aminopyridine-3-carbonyl)-1-(2-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[(6-amino-3-pyridinyl)carbonyl]-1-(2-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08257597
• LogD (pH = 7.4): 0.26333314
• Log P: 0.26625246
• Molar Refractivity: 89.7588 cm^3
• Polarizability: 33.381954 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.13
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 3