(3R,4R)-1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase ID: 844232
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: c1(nc2c(cc1C)c(ccc2C)F)N1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C21H28FN3O2/c1-13-3-4-17(22)16-11-14(2)21(23-20(13)16)25-10-7-18(19(27)12-25)24-8-5-15(26)6-9-24/h3-4,11,15,18-19,26-27H,5-10,12H2,1-2H3/t18-,19-/m1/s1
• InChIKey: SPTRFEDUBGTHII-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-(5-fluoro-3,8-dimethyl-2-quinolinyl)-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163332
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69729036
• LogD (pH = 7.4): 1.3109672
• Log P: 2.6575177
• Molar Refractivity: 105.2927 cm^3
• Polarizability: 40.978783 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -1.57
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2