[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine

• ChemBase ID: 533693
• Molecular Formular: C22H32F3N3
• Molecular Mass: 395.5047896
• Monoisotopic Mass: 395.2548327
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CNC2)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H32F3N3/c1-27(15-21-19-12-26-13-20(19)21)14-17-6-9-28(10-7-17)8-5-16-3-2-4-18(11-16)22(23,24)25/h2-4,11,17,19-21,26H,5-10,12-15H2,1H3/t19-,20+,21+
• InChIKey: UZRQKTFGGLTYDX-AERCQKQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• IUPAC Traditional name: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• Synonyms: 1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-yl]-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.22
• LOG S: -3.83
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 108.5119 cm^3
• Polarizability: 41.189613 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.971714
• LogD (pH = 7.4): -4.9482117
• Log P: 3.0500004