N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-2-(dimethylamino)-N-methylacetamide

• ChemBase ID: 784416
• Molecular Formular: C27H32FN3O3
• Molecular Mass: 465.5596832
• Monoisotopic Mass: 465.24277012
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CN(C)C)C)Cc3ccc(F)cc3)CC2)oc2c(c1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CC(N(C(=O)CN(C)C)C)C1CCN(CC1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C27H32FN3O3/c1-29(2)18-26(32)30(3)23(16-19-8-10-22(28)11-9-19)20-12-14-31(15-13-20)27(33)25-17-21-6-4-5-7-24(21)34-25/h4-11,17,20,23H,12-16,18H2,1-3H3
• InChIKey: LUDMKYMLCQNKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-2-(dimethylamino)-N-methylacetamide
• IUPAC Traditional name: N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-2-(dimethylamino)-N-methylacetamide
• Synonyms: N~1~-[1-[1-(1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-2-(4-fluorophenyl)ethyl]-N~1~,N~2~,N~2~-trimethylglycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1813983
• LogD (pH = 7.4): 2.8183122
• Log P: 3.1717658
• Molar Refractivity: 130.8719 cm^3
• Polarizability: 50.894318 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.44
• LOG S: -3.96
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 6