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

• ChemBase ID: 60046
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: N1(C(=O)CCC(=O)O)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H20N2O5/c19-15(3-4-16(20)21)18-7-5-17(6-8-18)10-12-1-2-13-14(9-12)23-11-22-13/h1-2,9H,3-8,10-11H2,(H,20,21)
• InChIKey: HEXADDRAWPRQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06010508
• PubChem SID: 162025787
• PubChem CID: 3157432

CALCULATED PROPERTIES

• Acid pKa: 4.116782
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7003653
• LogD (pH = 7.4): -2.6126235
• Log P: -1.6920274
• Molar Refractivity: 81.5822 cm^3
• Polarizability: 31.952648 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false