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

• ChemBase ID: 546247
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H26N2O/c1-13-3-2-4-15(9-13)21-14-5-7-20(8-6-14)12-18-16-10-19-11-17(16)18/h2-4,9,14,16-19H,5-8,10-12H2,1H3/t16-,17+,18+
• InChIKey: VRAVVUUFBKCXMJ-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -2.62
• Polar Surface Area: 24.5 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.80044
• LogD (pH = 7.4): -3.4387412
• Log P: 1.8372434
• Molar Refractivity: 85.9269 cm^3
• Polarizability: 33.913597 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4