2-(4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-1-yl)-N-phenylacetamide

• ChemBase ID: 422519
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(CC(=O)Nc2ccccc2)CC1)O
• Canonical SMILES: O=C(Nc1ccccc1)CN1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H34N4O2/c27-21(23-19-7-2-1-3-8-19)17-24-13-15-25(16-14-24)18-22(28)10-6-12-26-11-5-4-9-20(22)26/h1-3,7-8,20,28H,4-6,9-18H2,(H,23,27)/t20-,22-/m1/s1
• InChIKey: CYIRVJMLGKVQCN-IFMALSPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-1-yl)-N-phenylacetamide
• IUPAC Traditional name: 2-(4-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}piperazin-1-yl)-N-phenylacetamide
• Synonyms: 2-(4-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}piperazin-1-yl)-N-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.334203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8870943
• LogD (pH = 7.4): -0.61622196
• Log P: 1.5775832
• Molar Refractivity: 113.6245 cm^3
• Polarizability: 44.005367 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.35
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 5