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

• ChemBase ID: 495844
• Molecular Formular: C27H29FN2O3
• Molecular Mass: 448.5291632
• Monoisotopic Mass: 448.21622102
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C27H29FN2O3/c1-32-22-12-10-20(11-13-22)23-7-3-4-8-25(23)29-27(31)21-6-5-15-30(18-21)17-19-9-14-24(28)26(16-19)33-2/h3-4,7-14,16,21H,5-6,15,17-18H2,1-2H3,(H,29,31)
• InChIKey: IKCBHHRRFCLVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4537828
• LogD (pH = 7.4): 4.227377
• Log P: 5.0525475
• Molar Refractivity: 129.3849 cm^3
• Polarizability: 50.43794 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.62
• LOG S: -5.22
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5