6-fluoro-2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase ID: 644862
• Molecular Formular: C20H23FN4O
• Molecular Mass: 354.4212232
• Monoisotopic Mass: 354.1855896
• SMILES: c12c(nc(cc1O)CN1CCC(CCn3nccc3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H23FN4O/c21-16-2-3-19-18(12-16)20(26)13-17(23-19)14-24-9-4-15(5-10-24)6-11-25-8-1-7-22-25/h1-3,7-8,12-13,15H,4-6,9-11,14H2,(H,23,26)
• InChIKey: AMUIBAJXXJBHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -3.31

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.97216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1451079
• LogD (pH = 7.4): 2.7331474
• Log P: 3.057864
• Molar Refractivity: 110.1175 cm^3
• Polarizability: 39.04224 Å^3
• Polar Surface Area: 54.18 Å^2