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

• ChemBase ID: 821586
• Molecular Formular: C28H30FN3O2
• Molecular Mass: 459.5551032
• Monoisotopic Mass: 459.23220544
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCc2ccccc2)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)NCCc1ccccc1
• InChI: InChI=1S/C28H30FN3O2/c29-25-11-13-26(14-12-25)31-28(34)24-17-23(19-32(20-24)18-22-9-5-2-6-10-22)27(33)30-16-15-21-7-3-1-4-8-21/h1-14,23-24H,15-20H2,(H,30,33)(H,31,34)/t23-,24+/m0/s1
• InChIKey: XBELMKYVHDDTAI-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2661932
• LogD (pH = 7.4): 2.7917159
• Log P: 4.5291843
• Molar Refractivity: 133.4947 cm^3
• Polarizability: 50.782444 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.83
• LOG S: -5.53
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8