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

• ChemBase ID: 697999
• Molecular Formular: C28H38N2O3
• Molecular Mass: 450.61292
• Monoisotopic Mass: 450.28824309
• SMILES: [C@H]1(C(=O)NCc2c(OC)cccc2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)CC(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)CC(C)C
• InChI: InChI=1S/C28H38N2O3/c1-20(2)16-30-17-21(19-33-26-12-11-22-8-6-9-23(22)14-26)13-25(18-30)28(31)29-15-24-7-4-5-10-27(24)32-3/h4-5,7,10-12,14,20-21,25H,6,8-9,13,15-19H2,1-3H3,(H,29,31)/t21-,25+/m0/s1
• InChIKey: LTOKLXVULLDCDP-SQJMNOBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.477996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5170487
• LogD (pH = 7.4): 2.56005
• Log P: 4.958714
• Molar Refractivity: 133.1975 cm^3
• Polarizability: 51.868336 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.65
• LOG S: -5.83
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7