(3S,4S)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 836415
• Molecular Formular: C14H15ClF3NO3
• Molecular Mass: 337.7220096
• Monoisotopic Mass: 337.06925569
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H15ClF3NO3/c1-13(22)4-5-19(7-11(13)20)12(21)9-6-8(14(16,17)18)2-3-10(9)15/h2-3,6,11,20,22H,4-5,7H2,1H3/t11-,13-/m0/s1
• InChIKey: RPRVCWSISZUWMH-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6614729
• LogD (pH = 7.4): 1.6614726
• Log P: 1.661473
• Molar Refractivity: 75.1679 cm^3
• Polarizability: 27.979406 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -3.41
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2