(3R,4R)-1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase ID: 576809
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: C(=O)(N1C[C@H]([C@H](N2CCC(CC2)O)CC1)O)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C23H31N3O3/c1-3-16-4-5-20-18(13-16)19(12-15(2)24-20)23(29)26-11-8-21(22(28)14-26)25-9-6-17(27)7-10-25/h4-5,12-13,17,21-22,27-28H,3,6-11,14H2,1-2H3/t21-,22-/m1/s1
• InChIKey: FGKOLXOUFCNRIO-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160673
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7958666
• LogD (pH = 7.4): -0.06334951
• Log P: 1.1728241
• Molar Refractivity: 113.3573 cm^3
• Polarizability: 44.8703 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -3.86
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 2