8-fluoro-2-({4-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase ID: 722751
• Molecular Formular: C17H21FN2OS
• Molecular Mass: 320.4248432
• Monoisotopic Mass: 320.13586252
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H21FN2OS/c1-22-11-12-5-7-20(8-6-12)10-13-9-16(21)14-3-2-4-15(18)17(14)19-13/h2-4,9,12H,5-8,10-11H2,1H3,(H,19,21)
• InChIKey: UOTOABYZUYNYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({4-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({4-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-({4-[(methylthio)methyl]piperidin-1-yl}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.975953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9543576
• LogD (pH = 7.4): 3.272139
• Log P: 3.4099448
• Molar Refractivity: 89.419 cm^3
• Polarizability: 35.788628 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -3.5
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4