(1S,2R)-2-({[2-(difluoromethoxy)phenyl]methyl}(methyl)amino)cyclohexan-1-ol

• ChemBase ID: 701647
• Molecular Formular: C15H21F2NO2
• Molecular Mass: 285.3295464
• Monoisotopic Mass: 285.15403536
• SMILES: N(Cc1c(OC(F)F)cccc1)([C@H]1[C@@H](O)CCCC1)C
• Canonical SMILES: FC(Oc1ccccc1CN([C@@H]1CCCC[C@@H]1O)C)F
• InChI: InChI=1S/C15H21F2NO2/c1-18(12-7-3-4-8-13(12)19)10-11-6-2-5-9-14(11)20-15(16)17/h2,5-6,9,12-13,15,19H,3-4,7-8,10H2,1H3/t12-,13+/m1/s1
• InChIKey: ZEKXAVXBJRAYEW-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-({[2-(difluoromethoxy)phenyl]methyl}(methyl)amino)cyclohexan-1-ol
• IUPAC Traditional name: (1S,2R)-2-({[2-(difluoromethoxy)phenyl]methyl}(methyl)amino)cyclohexan-1-ol
• Synonyms: (1S*,2R*)-2-[[2-(difluoromethoxy)benzyl](methyl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37840402
• LogD (pH = 7.4): 2.0819018
• Log P: 3.4080966
• Molar Refractivity: 73.4485 cm^3
• Polarizability: 28.431015 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -2.51
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5