(3R,4R)-1-[(6-ethoxyquinolin-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase ID: 517633
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2nc3c(cc(cc3)OCC)cc2)O)CCC(CC1)O
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C22H31N3O3/c1-2-28-19-5-6-20-16(13-19)3-4-17(23-20)14-24-10-9-21(22(27)15-24)25-11-7-18(26)8-12-25/h3-6,13,18,21-22,26-27H,2,7-12,14-15H2,1H3/t21-,22-/m1/s1
• InChIKey: KKOKVNHKGJZFNT-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(6-ethoxyquinolin-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(6-ethoxyquinolin-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-[(6-ethoxy-2-quinolinyl)methyl]-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177766
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6913521
• LogD (pH = 7.4): -0.85613
• Log P: 1.0074768
• Molar Refractivity: 109.4841 cm^3
• Polarizability: 44.397396 Å^3
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.39
• LOG S: -2.02
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 3