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

• ChemBase ID: 570381
• Molecular Formular: C26H27FN2O3
• Molecular Mass: 434.5025832
• Monoisotopic Mass: 434.20057095
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C26H27FN2O3/c1-32-25-14-18(8-9-24(25)30)17-29-12-10-19(11-13-29)26(31)28-23-7-3-5-21(16-23)20-4-2-6-22(27)15-20/h2-9,14-16,19,30H,10-13,17H2,1H3,(H,28,31)
• InChIKey: AISJQVYQQUGTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.93751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1349912
• LogD (pH = 7.4): 3.90759
• Log P: 4.6416078
• Molar Refractivity: 125.0566 cm^3
• Polarizability: 48.524265 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.27
• LOG S: -5.52
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5