N-[2-(2-fluorophenyl)-1-[1-(quinolin-6-ylmethyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase ID: 551628
• Molecular Formular: C30H32FN3O2
• Molecular Mass: 485.5923832
• Monoisotopic Mass: 485.2478555
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3cc4c(nccc4)cc3)CC2)C)c(occ1)C
• Canonical SMILES: Fc1ccccc1CC(N(C(=O)c1ccoc1C)C)C1CCN(CC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C30H32FN3O2/c1-21-26(13-17-36-21)30(35)33(2)29(19-24-6-3-4-8-27(24)31)23-11-15-34(16-12-23)20-22-9-10-28-25(18-22)7-5-14-32-28/h3-10,13-14,17-18,23,29H,11-12,15-16,19-20H2,1-2H3
• InChIKey: OYIQIBDTTASWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)-1-[1-(quinolin-6-ylmethyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)-1-[1-(quinolin-6-ylmethyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• Synonyms: N-{2-(2-fluorophenyl)-1-[1-(6-quinolinylmethyl)-4-piperidinyl]ethyl}-N,2-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.079667
• LogD (pH = 7.4): 3.7578332
• Log P: 5.196183
• Molar Refractivity: 140.6501 cm^3
• Polarizability: 54.619217 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.65
• LOG S: -5.17
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7