(1R,5S,6S)-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 693117
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O2/c1-12-2-4-13(5-3-12)22-14-6-8-20(9-7-14)18(21)17-15-10-19-11-16(15)17/h2-5,14-17,19H,6-11H2,1H3/t15-,16+,17+
• InChIKey: KZBXXPDTCYWBFS-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1760423
• LogD (pH = 7.4): -2.008094
• Log P: 1.0633568
• Molar Refractivity: 85.6553 cm^3
• Polarizability: 33.57377 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -2.99
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3