2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-(2-ethoxypyridin-3-yl)acetic acid

• ChemBase ID: 539262
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: c1(C(N2CCN(C(=O)OCC)CC2)C(=O)O)c(nccc1)OCC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(c1cccnc1OCC)C(=O)O
• InChI: InChI=1S/C16H23N3O5/c1-3-23-14-12(6-5-7-17-14)13(15(20)21)18-8-10-19(11-9-18)16(22)24-4-2/h5-7,13H,3-4,8-11H2,1-2H3,(H,20,21)
• InChIKey: ZRJALSYPDIAFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-(2-ethoxypyridin-3-yl)acetic acid
• IUPAC Traditional name: [4-(ethoxycarbonyl)piperazin-1-yl](2-ethoxypyridin-3-yl)acetic acid
• Synonyms: [4-(ethoxycarbonyl)piperazin-1-yl](2-ethoxypyridin-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5695646
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.768011
• LogD (pH = 7.4): -2.1270442
• Log P: -0.03216467
• Molar Refractivity: 86.4925 cm^3
• Polarizability: 33.658054 Å^3
• Polar Surface Area: 92.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.62
• LOG S: -5.11
• Polar Surface Area: 92.2 Å^2
• Rotatable Bonds: 7