1-[(6-ethoxyquinolin-2-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 356282
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-2-27-20-7-8-21-17(14-20)5-6-19(24-21)16-25-12-9-22(26,10-13-25)18-4-3-11-23-15-18/h3-8,11,14-15,26H,2,9-10,12-13,16H2,1H3
• InChIKey: OBNAJJRXKQSSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-ethoxyquinolin-2-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[(6-ethoxyquinolin-2-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-[(6-ethoxyquinolin-2-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16325249
• LogD (pH = 7.4): 1.7894768
• Log P: 2.1015348
• Molar Refractivity: 105.2812 cm^3
• Polarizability: 42.484695 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -1.89
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5