(3S,4R)-4-(hydroxymethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol

• ChemBase ID: 641434
• Molecular Formular: C16H17F3N2O2
• Molecular Mass: 326.3135896
• Monoisotopic Mass: 326.12421245
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c17-16(18,19)12-3-1-2-11-13(4-6-20-15(11)12)21-7-5-10(9-22)14(23)8-21/h1-4,6,10,14,22-23H,5,7-9H2/t10-,14-/m1/s1
• InChIKey: OXEOOWJZJNTTGU-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(hydroxymethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(hydroxymethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(hydroxymethyl)-1-[8-(trifluoromethyl)-4-quinolinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.92345357
• LogD (pH = 7.4): 1.8008219
• Log P: 1.8621063
• Molar Refractivity: 80.1866 cm^3
• Polarizability: 30.667927 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.08
• LOG S: -2.5
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3