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

• ChemBase ID: 439507
• Molecular Formular: C17H23F3N2O2
• Molecular Mass: 344.3719296
• Monoisotopic Mass: 344.17116265
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-12-11-22(15-10-14(2-6-21-15)17(18,19)20)7-5-16(12,23)13-3-8-24-9-4-13/h2,6,10,12-13,23H,3-5,7-9,11H2,1H3/t12-,16+/m1/s1
• InChIKey: IHQYJAUVIHPZMS-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• Synonyms: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-[4-(trifluoromethyl)-2-pyridinyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8272227
• LogD (pH = 7.4): 2.4578583
• Log P: 2.478862
• Molar Refractivity: 85.9407 cm^3
• Polarizability: 31.804409 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.09
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3