2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 339221
• Molecular Formular: C16H17F6NO3
• Molecular Mass: 385.3014992
• Monoisotopic Mass: 385.11126273
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H17F6NO3/c17-15(18,19)11-3-9(4-12(6-11)16(20,21)22)5-14(26)23-2-1-10(8-24)13(25)7-23/h3-4,6,10,13,24-25H,1-2,5,7-8H2/t10-,13-/m1/s1
• InChIKey: JSYRQYBCRXQYQO-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-{[3,5-bis(trifluoromethyl)phenyl]acetyl}-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.752414
• LogD (pH = 7.4): 1.752414
• Log P: 1.752414
• Molar Refractivity: 80.7336 cm^3
• Polarizability: 29.47508 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -3.27
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5