(3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase ID: 850979
• Molecular Formular: C29H31F3N2O3
• Molecular Mass: 512.5632496
• Monoisotopic Mass: 512.22867752
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccc(cc1)O)NCCc1ccccc1
• InChI: InChI=1S/C29H31F3N2O3/c30-29(31,32)25-7-4-8-27(16-25)37-20-23-15-24(28(36)33-14-13-21-5-2-1-3-6-21)19-34(18-23)17-22-9-11-26(35)12-10-22/h1-12,16,23-24,35H,13-15,17-20H2,(H,33,36)/t23-,24+/m0/s1
• InChIKey: ZDDMXQBVOUJZFN-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-(4-hydroxybenzyl)-N-(2-phenylethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.562851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4293091
• LogD (pH = 7.4): 4.1321015
• Log P: 5.1523747
• Molar Refractivity: 137.4311 cm^3
• Polarizability: 52.159462 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 6.15
• LOG S: -6.53
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 9