8-fluoro-2-({3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase ID: 377076
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: n1c(onc1C(C)C)C1CN(Cc2nc3c(c(c2)O)cccc3F)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN(C1)Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C20H23FN4O2/c1-12(2)19-23-20(27-24-19)13-5-4-8-25(10-13)11-14-9-17(26)15-6-3-7-16(21)18(15)22-14/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3,(H,22,26)
• InChIKey: IMYMASDLCHCTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.974206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7976527
• LogD (pH = 7.4): 4.0590377
• Log P: 4.1760836
• Molar Refractivity: 100.7219 cm^3
• Polarizability: 39.122574 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.11
• LOG S: -3.55
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4