{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]quinolin-3-yl}methanol

• ChemBase ID: 667654
• Molecular Formular: C22H23FN2O2
• Molecular Mass: 366.4286232
• Monoisotopic Mass: 366.17435621
• SMILES: c1(nc2c(cc1CO)cccc2)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O2/c23-19-7-9-20(10-8-19)27-15-16-4-3-11-25(13-16)22-18(14-26)12-17-5-1-2-6-21(17)24-22/h1-2,5-10,12,16,26H,3-4,11,13-15H2
• InChIKey: TTWCJVFVVLECBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]quinolin-3-yl}methanol
• IUPAC Traditional name: {2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]quinolin-3-yl}methanol
• Synonyms: (2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-3-quinolinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.650484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.112727
• LogD (pH = 7.4): 4.358832
• Log P: 4.363123
• Molar Refractivity: 104.4571 cm^3
• Polarizability: 40.772457 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.15
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5