N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase ID: 681249
• Molecular Formular: C28H31FN2O4
• Molecular Mass: 478.5551432
• Monoisotopic Mass: 478.2267857
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3cc4c(OCO4)cc3)CC2)C)c(occ1)C
• Canonical SMILES: Fc1ccccc1CC(N(C(=O)c1ccoc1C)C)C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31FN2O4/c1-19-23(11-14-33-19)28(32)30(2)25(16-22-5-3-4-6-24(22)29)21-9-12-31(13-10-21)17-20-7-8-26-27(15-20)35-18-34-26/h3-8,11,14-15,21,25H,9-10,12-13,16-18H2,1-2H3
• InChIKey: PPJBVYKXYQVSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide
• Synonyms: N-[1-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N,2-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0836706
• LogD (pH = 7.4): 3.8565493
• Log P: 4.6617618
• Molar Refractivity: 132.4957 cm^3
• Polarizability: 50.482567 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.33
• LOG S: -3.66
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 7