2-{2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy}propanoic acid

• ChemBase ID: 762268
• Molecular Formular: C20H32N2O4
• Molecular Mass: 364.47908
• Monoisotopic Mass: 364.23620751
• SMILES: N1(C(CN(Cc2cc(c(OC(C(=O)O)C)cc2)OCC)CC1)(C)C)CC
• Canonical SMILES: CCOc1cc(ccc1OC(C(=O)O)C)CN1CCN(C(C1)(C)C)CC
• InChI: InChI=1S/C20H32N2O4/c1-6-22-11-10-21(14-20(22,4)5)13-16-8-9-17(18(12-16)25-7-2)26-15(3)19(23)24/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H,23,24)
• InChIKey: WJCBKAVGUWINSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy}propanoic acid
• IUPAC Traditional name: 2-{2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy}propanoic acid
• Synonyms: 2-{2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3094184
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17072366
• LogD (pH = 7.4): 0.16448548
• Log P: 0.17219833
• Molar Refractivity: 102.7099 cm^3
• Polarizability: 40.29523 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -5.9
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8