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

• ChemBase ID: 627356
• Molecular Formular: C20H24F3N3O2
• Molecular Mass: 395.4186696
• Monoisotopic Mass: 395.18206168
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O2/c21-20(22,23)15-3-1-2-14-16(4-8-24-19(14)15)26-11-7-17(18(28)12-26)25-9-5-13(27)6-10-25/h1-4,8,13,17-18,27-28H,5-7,9-12H2/t17-,18-/m1/s1
• InChIKey: LROMJZDCTPIBKF-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-[8-(trifluoromethyl)-4-quinolinyl]-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.258045
• LogD (pH = 7.4): 0.16709615
• Log P: 1.7713639
• Molar Refractivity: 100.6541 cm^3
• Polarizability: 38.789196 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.06
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3