(3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase ID: 372427
• Molecular Formular: C27H36N2O2
• Molecular Mass: 420.58694
• Monoisotopic Mass: 420.2776784
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C27H36N2O2/c1-20(2)15-28-27(30)25-13-22(17-29(18-25)16-21-7-4-3-5-8-21)19-31-26-12-11-23-9-6-10-24(23)14-26/h3-5,7-8,11-12,14,20,22,25H,6,9-10,13,15-19H2,1-2H3,(H,28,30)/t22-,25+/m0/s1
• InChIKey: BEFLACXYBFMEAF-WIOPSUGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-isobutyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.804163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.868879
• LogD (pH = 7.4): 3.4134734
• Log P: 5.1163855
• Molar Refractivity: 126.7343 cm^3
• Polarizability: 49.367058 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.67
• LOG S: -5.33
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7