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

• ChemBase ID: 408036
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: C(=O)([C@@H]1C[C@H](COc2cc3c(cc2)CCC3)CNC1)NC1CCCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2)NC1CCCCC1
• InChI: InChI=1S/C22H32N2O2/c25-22(24-20-7-2-1-3-8-20)19-11-16(13-23-14-19)15-26-21-10-9-17-5-4-6-18(17)12-21/h9-10,12,16,19-20,23H,1-8,11,13-15H2,(H,24,25)/t16-,19+/m0/s1
• InChIKey: MEPBFEWGQHGSIT-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.628448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41018185
• LogD (pH = 7.4): 1.5947009
• Log P: 3.5638318
• Molar Refractivity: 104.097 cm^3
• Polarizability: 40.865 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.32
• LOG S: -4.75
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5