N-[4-(2-fluorophenoxy)phenyl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 603561
• Molecular Formular: C26H27FN2O4
• Molecular Mass: 450.5019832
• Monoisotopic Mass: 450.19548557
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F)O
• InChI: InChI=1S/C26H27FN2O4/c1-32-22-10-11-24(30)19(16-22)17-29-14-12-18(13-15-29)26(31)28-20-6-8-21(9-7-20)33-25-5-3-2-4-23(25)27/h2-11,16,18,30H,12-15,17H2,1H3,(H,28,31)
• InChIKey: JRDBTQKVEVDKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxamide
• Synonyms: N-[4-(2-fluorophenoxy)phenyl]-1-(2-hydroxy-5-methoxybenzyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.530084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4438021
• LogD (pH = 7.4): 3.0537653
• Log P: 4.0035524
• Molar Refractivity: 126.1612 cm^3
• Polarizability: 47.908806 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.43
• LOG S: -4.89
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6