N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 652696
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: C1(C(=O)NCCc2cc3c(OCO3)cc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O4/c23-20(16-3-1-9-22(12-16)13-17-4-2-10-24-17)21-8-7-15-5-6-18-19(11-15)26-14-25-18/h2,4-6,10-11,16H,1,3,7-9,12-14H2,(H,21,23)
• InChIKey: LHERMBBXEXYOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6880229
• LogD (pH = 7.4): 1.0458335
• Log P: 2.2570086
• Molar Refractivity: 97.0729 cm^3
• Polarizability: 37.83791 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -3.74
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6