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

• ChemBase ID: 472161
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCc2ccc(cc2)OC)CNC1)Nc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O3/c1-28-19-8-2-14(3-9-19)11-24-20(26)15-10-16(13-23-12-15)21(27)25-18-6-4-17(22)5-7-18/h2-9,15-16,23H,10-13H2,1H3,(H,24,26)(H,25,27)/t15-,16+/m0/s1
• InChIKey: XHFIOXGURWFXLH-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137755
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0596412
• LogD (pH = 7.4): 0.41656616
• Log P: 1.9753307
• Molar Refractivity: 105.2956 cm^3
• Polarizability: 40.048035 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.15
• LOG S: -3.73
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5