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

• ChemBase ID: 414116
• Molecular Formular: C28H29F2N3O2
• Molecular Mass: 477.5455664
• Monoisotopic Mass: 477.22278362
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2ccc(F)cc2)CN(C1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C28H29F2N3O2/c29-24-8-6-21(7-9-24)17-31-27(34)22-16-23(28(35)32-26-12-10-25(30)11-13-26)19-33(18-22)15-14-20-4-2-1-3-5-20/h1-13,22-23H,14-19H2,(H,31,34)(H,32,35)/t22-,23+/m0/s1
• InChIKey: JGTNXOLPXZCIOW-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2969372
• LogD (pH = 7.4): 2.611762
• Log P: 4.6718864
• Molar Refractivity: 133.7111 cm^3
• Polarizability: 50.368717 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: 6.02
• LOG S: -6.3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8