5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-oxopentanoic acid

• ChemBase ID: 122750
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: N1(C(=O)CCCC(=O)O)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: OC(=O)CCCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O5/c20-16(2-1-3-17(21)22)19-8-6-18(7-9-19)11-13-4-5-14-15(10-13)24-12-23-14/h4-5,10H,1-3,6-9,11-12H2,(H,21,22)
• InChIKey: JDVOPBJMLWWIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-oxopentanoic acid
• IUPAC Traditional name: 5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-oxopentanoic acid
• Synonyms: 5-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-5-oxopentanoic acid

Database IDs

• PubChem SID: 162217103
• PubChem CID: 2811375

CALCULATED PROPERTIES

• Acid pKa: 4.0949984
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2720575
• LogD (pH = 7.4): -2.1798847
• Log P: -1.2621608
• Molar Refractivity: 86.1832 cm^3
• Polarizability: 33.78284 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true