(3R,4R)-4-{[2-methyl-6-(trifluoromethyl)quinolin-4-yl]amino}piperidin-3-ol

• ChemBase ID: 707133
• Molecular Formular: C16H18F3N3O
• Molecular Mass: 325.3288296
• Monoisotopic Mass: 325.14019687
• SMILES: c1(c2c(nc(c1)C)ccc(C(F)(F)F)c2)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1Nc1cc(C)nc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-9-6-14(22-13-4-5-20-8-15(13)23)11-7-10(16(17,18)19)2-3-12(11)21-9/h2-3,6-7,13,15,20,23H,4-5,8H2,1H3,(H,21,22)/t13-,15-/m1/s1
• InChIKey: OUYQOIHQTDYHPT-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-{[2-methyl-6-(trifluoromethyl)quinolin-4-yl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-{[2-methyl-6-(trifluoromethyl)quinolin-4-yl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-{[2-methyl-6-(trifluoromethyl)quinolin-4-yl]amino}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228687
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.37101
• LogD (pH = 7.4): -1.5558448
• Log P: 1.5663607
• Molar Refractivity: 81.9918 cm^3
• Polarizability: 31.443913 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.19
• LOG S: -2.44
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 3