1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 842190
• Molecular Formular: C25H24N2O5
• Molecular Mass: 432.46846
• Monoisotopic Mass: 432.16852188
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C25H24N2O5/c28-24(14-17-6-7-22-23(13-17)32-16-31-22)27-10-8-18(9-11-27)25(29)26-20-4-1-3-19(15-20)21-5-2-12-30-21/h1-7,12-13,15,18H,8-11,14,16H2,(H,26,29)
• InChIKey: HBLYYZMFXPOXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(1,3-benzodioxol-5-ylacetyl)-N-[3-(2-furyl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0895216
• LogD (pH = 7.4): 3.0895214
• Log P: 3.0895216
• Molar Refractivity: 118.9344 cm^3
• Polarizability: 46.6069 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -5.24
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5