(3R,4R)-4-ethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-3,4-diol

• ChemBase ID: 355366
• Molecular Formular: C14H19F3N2O2
• Molecular Mass: 304.3080696
• Monoisotopic Mass: 304.13986252
• SMILES: C(c1ncc(CN2C[C@H]([C@@](CC2)(O)CC)O)cc1)(F)(F)F
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N2O2/c1-2-13(21)5-6-19(9-12(13)20)8-10-3-4-11(18-7-10)14(15,16)17/h3-4,7,12,20-21H,2,5-6,8-9H2,1H3/t12-,13-/m1/s1
• InChIKey: XIWJDXAATCPCTI-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.393238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68881863
• LogD (pH = 7.4): 0.98326254
• Log P: 1.3915329
• Molar Refractivity: 72.0291 cm^3
• Polarizability: 27.350445 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -1.21
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4