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

• ChemBase ID: 789707
• Molecular Formular: C24H29F2N3O2
• Molecular Mass: 429.5027664
• Monoisotopic Mass: 429.22278362
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(F)ccc2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1cccc(c1)F)C
• InChI: InChI=1S/C24H29F2N3O2/c1-16(2)13-29-14-18(23(30)27-12-17-4-3-5-21(26)10-17)11-19(15-29)24(31)28-22-8-6-20(25)7-9-22/h3-10,16,18-19H,11-15H2,1-2H3,(H,27,30)(H,28,31)/t18-,19+/m0/s1
• InChIKey: KZPMDRIDNLBOFQ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4562955
• LogD (pH = 7.4): 1.4666107
• Log P: 3.903055
• Molar Refractivity: 118.0877 cm^3
• Polarizability: 44.555397 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.47
• LOG S: -5.18
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6