N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase ID: 788422
• Molecular Formular: C29H29FN2O4
• Molecular Mass: 488.5499632
• Monoisotopic Mass: 488.21113564
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)c3oc4c(c3)cccc4)CC2)C)c(occ1)C
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C29H29FN2O4/c1-19-23(13-16-35-19)28(33)31(2)25(17-21-7-3-5-9-24(21)30)20-11-14-32(15-12-20)29(34)27-18-22-8-4-6-10-26(22)36-27/h3-10,13,16,18,20,25H,11-12,14-15,17H2,1-2H3
• InChIKey: GJRQVRACJDATCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4742484
• LogD (pH = 7.4): 4.4742484
• Log P: 4.4742484
• Molar Refractivity: 135.7765 cm^3
• Polarizability: 51.862907 Å^3
• Polar Surface Area: 66.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.95
• LOG S: -6.01
• Polar Surface Area: 66.9 Å^2
• Rotatable Bonds: 6