(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

• ChemBase ID: 675936
• Molecular Formular: C15H21F3N2O2
• Molecular Mass: 318.3346496
• Monoisotopic Mass: 318.15551258
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N2O2/c1-11-10-20(7-4-14(11,21)5-8-22-2)13-9-12(3-6-19-13)15(16,17)18/h3,6,9,11,21H,4-5,7-8,10H2,1-2H3/t11-,14-/m1/s1
• InChIKey: SUNYPVPJEKKLFX-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• Synonyms: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.404094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4184178
• LogD (pH = 7.4): 2.0490556
• Log P: 2.0700593
• Molar Refractivity: 78.5561 cm^3
• Polarizability: 28.875357 Å^3
• Polar Surface Area: 45.59 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: 2.35
• LOG S: -3.53
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5