1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 365263
• Molecular Formular: C26H27FN2O2
• Molecular Mass: 418.5031832
• Monoisotopic Mass: 418.20565633
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C26H27FN2O2/c1-31-22-14-12-19(13-15-22)23-9-3-5-11-25(23)28-26(30)21-8-6-16-29(18-21)17-20-7-2-4-10-24(20)27/h2-5,7,9-15,21H,6,8,16-18H2,1H3,(H,28,30)
• InChIKey: MZFXUUWCZNITKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4843388
• LogD (pH = 7.4): 4.2555766
• Log P: 5.2102184
• Molar Refractivity: 122.9217 cm^3
• Polarizability: 47.934807 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.76
• LOG S: -5.1
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5