N-(2-fluorophenyl)-3-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 355441
• Molecular Formular: C25H27FN2O2
• Molecular Mass: 406.4924832
• Monoisotopic Mass: 406.20565633
• SMILES: N1(Cc2c(c3occc3)cccc2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C25H27FN2O2/c26-22-10-3-4-11-23(22)27-25(29)14-13-19-7-5-15-28(17-19)18-20-8-1-2-9-21(20)24-12-6-16-30-24/h1-4,6,8-12,16,19H,5,7,13-15,17-18H2,(H,27,29)
• InChIKey: GNMOGLDYEZGGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-fluorophenyl)-3-{1-[2-(2-furyl)benzyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.975003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.731862
• LogD (pH = 7.4): 3.2716916
• Log P: 4.983353
• Molar Refractivity: 118.1025 cm^3
• Polarizability: 45.961308 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.93
• LOG S: -5.67
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7