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

• ChemBase ID: 791767
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2cc(c(cc2)C)F)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H26FN3O2/c1-14-3-7-19(8-4-14)26-22(28)18-10-17(12-24-13-18)21(27)25-11-16-6-5-15(2)20(23)9-16/h3-9,17-18,24H,10-13H2,1-2H3,(H,25,27)(H,26,28)/t17-,18+/m1/s1
• InChIKey: OKHWZFMBRJHGPS-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-[(3-fluoro-4-methylphenyl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-[(3-fluoro-4-methylphenyl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R*,5S*)-N-(3-fluoro-4-methylbenzyl)-N'-(4-methylphenyl)piperidine-3,5-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217208
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.12487279
• LogD (pH = 7.4): 1.6010802
• Log P: 3.1598449
• Molar Refractivity: 108.9148 cm^3
• Polarizability: 41.04138 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.66
• LOG S: -4.27
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5