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

• ChemBase ID: 346914
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: C(=O)(C1CN(Cc2c3OCOc3ccc2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc2c1OCO2)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C24H24N2O4/c27-24(25-20-10-8-17(9-11-20)21-7-3-13-28-21)19-5-2-12-26(15-19)14-18-4-1-6-22-23(18)30-16-29-22/h1,3-4,6-11,13,19H,2,5,12,14-16H2,(H,25,27)
• InChIKey: DEZWJPGTPORULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.62671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2882618
• LogD (pH = 7.4): 3.0622885
• Log P: 3.908668
• Molar Refractivity: 114.3999 cm^3
• Polarizability: 45.084183 Å^3
• Polar Surface Area: 63.94 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: 4.65
• LOG S: -4.72
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5