2-(6-aminopyridin-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid

• ChemBase ID: 368368
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(c2c(OCC)cccc2)CCN(C(C(=O)O)c2cnc(N)cc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(c1ccc(nc1)N)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-2-26-16-6-4-3-5-15(16)22-9-11-23(12-10-22)18(19(24)25)14-7-8-17(20)21-13-14/h3-8,13,18H,2,9-12H2,1H3,(H2,20,21)(H,24,25)
• InChIKey: QPLZQIMOKQIWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-aminopyridin-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: (6-aminopyridin-3-yl)[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid
• Synonyms: (6-aminopyridin-3-yl)[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6426618
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.18662816
• LogD (pH = 7.4): -1.0107569
• Log P: -0.23029521
• Molar Refractivity: 101.048 cm^3
• Polarizability: 38.025852 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -5.84
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6