4-oxo-4-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}butanoic acid

• ChemBase ID: 122783
• Molecular Formular: C18H26N2O6
• Molecular Mass: 366.40884
• Monoisotopic Mass: 366.17908656
• SMILES: c1(c(c(CN2CCN(C(=O)CCC(=O)O)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)C(=O)CCC(=O)O
• InChI: InChI=1S/C18H26N2O6/c1-24-14-5-4-13(17(25-2)18(14)26-3)12-19-8-10-20(11-9-19)15(21)6-7-16(22)23/h4-5H,6-12H2,1-3H3,(H,22,23)
• InChIKey: YTUVYIZKUXELSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}butanoic acid
• IUPAC Traditional name: 4-oxo-4-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}butanoic acid
• Synonyms: 4-oxo-4-(4-(2,3,4-trimethoxybenzyl)piperazin-1-yl)butanoic acid

Database IDs

• PubChem SID: 162217136
• PubChem CID: 28284339

CALCULATED PROPERTIES

• Acid pKa: 4.071554
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5900044
• LogD (pH = 7.4): -2.7537212
• Log P: -1.5305113
• Molar Refractivity: 95.2049 cm^3
• Polarizability: 37.047546 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true