(1R,5S,6S)-6-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 778023
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C18H27N3O/c1-2-4-15(5-3-1)22-11-10-20-6-8-21(9-7-20)14-18-16-12-19-13-17(16)18/h1-5,16-19H,6-14H2/t16-,17+,18+
• InChIKey: AMQBZGYXAYQBOW-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r)-6-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.2738366
• LogD (pH = 7.4): -3.558369
• Log P: 1.16278
• Molar Refractivity: 89.5038 cm^3
• Polarizability: 35.515793 Å^3
• Polar Surface Area: 27.74 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -1.22
• Polar Surface Area: 27.74 Å^2