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

• ChemBase ID: 598159
• Molecular Formular: C28H31FN2O3
• Molecular Mass: 462.5557432
• Monoisotopic Mass: 462.23187108
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C28H31FN2O3/c29-25-7-4-8-27(16-25)34-20-23-15-24(28(33)30-14-13-21-5-2-1-3-6-21)19-31(18-23)17-22-9-11-26(32)12-10-22/h1-12,16,23-24,32H,13-15,17-20H2,(H,30,33)/t23-,24+/m0/s1
• InChIKey: ZGBLSTKGZQUBIS-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(4-hydroxybenzyl)-N-(2-phenylethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5600395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7064297
• LogD (pH = 7.4): 3.4141984
• Log P: 4.4232874
• Molar Refractivity: 131.6738 cm^3
• Polarizability: 50.86555 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.3
• LOG S: -5.41
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 9