(3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 665359
• Molecular Formular: C28H30FN3O3
• Molecular Mass: 475.5545032
• Monoisotopic Mass: 475.22712006
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)NCCOc1ccccc1
• InChI: InChI=1S/C28H30FN3O3/c29-24-11-13-25(14-12-24)31-28(34)23-17-22(19-32(20-23)18-21-7-3-1-4-8-21)27(33)30-15-16-35-26-9-5-2-6-10-26/h1-14,22-23H,15-20H2,(H,30,33)(H,31,34)/t22-,23+/m0/s1
• InChIKey: VEJFEWWIIFVCCF-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-1-benzyl-N-(4-fluorophenyl)-N'-(2-phenoxyethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.171653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.89710855
• LogD (pH = 7.4): 2.4226317
• Log P: 4.1600995
• Molar Refractivity: 134.6793 cm^3
• Polarizability: 51.461754 Å^3
• Polar Surface Area: 70.67 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: 5.96
• LOG S: -5.02
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9