(1R,5S,6S)-6-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 753543
• Molecular Formular: C18H21F3N2O2
• Molecular Mass: 354.3667496
• Monoisotopic Mass: 354.15551258
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c19-18(20,21)11-2-1-3-13(8-11)25-12-4-6-23(7-5-12)17(24)16-14-9-22-10-15(14)16/h1-3,8,12,14-16,22H,4-7,9-10H2/t14-,15+,16+
• InChIKey: YFBDCZUBHQTLDK-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8116153
• LogD (pH = 7.4): -1.643667
• Log P: 1.4277838
• Molar Refractivity: 86.5878 cm^3
• Polarizability: 32.906475 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.89
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4