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

• ChemBase ID: 55686
• Molecular Formular: C17H23ClN2O5
• Molecular Mass: 370.82792
• Monoisotopic Mass: 370.12954953
• SMILES: N1(C(=O)CCCC(=O)O)CCN(Cc2cc3c(OCO3)cc2)CC1.Cl
• Canonical SMILES: OC(=O)CCCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C17H22N2O5.ClH/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);1H
• InChIKey: SQWZYCGPQQZAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071366
• PubChem SID: 162060449
• PubChem CID: 45370342

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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false