4-nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate

• ChemBase ID: 312913
• Molecular Formular: C27H24N2O9
• Molecular Mass: 520.48746
• Monoisotopic Mass: 520.14818036
• SMILES: N1(CCC(CC1)C(O)(c1cc2OCOc2cc1)c1cc2OCOc2cc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccc2c(c1)OCO2)(c1ccc2c(c1)OCO2)O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2
• InChIKey: SEGYOKHGGFKMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: 4-nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate
• Synonyms: JZL184

Database IDs

• CAS Number: 1101854-58-3

CALCULATED PROPERTIES

• Acid pKa: 13.1246605
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.9531872
• LogD (pH = 7.4): 3.9531865
• Log P: 3.9531872
• Molar Refractivity: 131.0431 cm^3
• Polarizability: 51.068157 Å^3
• Polar Surface Area: 129.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base