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

• ChemBase ID: 120843
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(Cc2cc3c(OCO3)cc2)CCN(CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H20N2O4/c18-15(19)3-4-16-5-7-17(8-6-16)10-12-1-2-13-14(9-12)21-11-20-13/h1-2,9H,3-8,10-11H2,(H,18,19)
• InChIKey: KWWLFSQDLHTEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215196
• PubChem CID: 43396137

CALCULATED PROPERTIES

• Acid pKa: 3.5680475
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6275091
• LogD (pH = 7.4): -1.6479325
• Log P: -1.6253123
• Molar Refractivity: 77.2017 cm^3
• Polarizability: 30.38118 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true