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

• ChemBase ID: 589334
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCCc2ccccc2)CNC1)Nc1ccc(F)cc1
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc(cc1)F)NCCc1ccccc1
• InChI: InChI=1S/C21H24FN3O2/c22-18-6-8-19(9-7-18)25-21(27)17-12-16(13-23-14-17)20(26)24-11-10-15-4-2-1-3-5-15/h1-9,16-17,23H,10-14H2,(H,24,26)(H,25,27)/t16-,17+/m0/s1
• InChIKey: ATMYNWJZCLVSIN-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.5
• LOG S: -4.28
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3

JChem

• Molar Refractivity: 103.5874 cm^3
• Polarizability: 39.355827 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.184827
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6133119
• LogD (pH = 7.4): 0.8628909
• Log P: 2.4216633