8-fluoro-2-({[(3S)-piperidin-3-yl]amino}methyl)quinolin-4-ol

• ChemBase ID: 678965
• Molecular Formular: C15H18FN3O
• Molecular Mass: 275.3213232
• Monoisotopic Mass: 275.14339043
• SMILES: c12c(c(cc(n1)CN[C@@H]1CNCCC1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CN[C@H]1CCCNC1)cc2O
• InChI: InChI=1S/C15H18FN3O/c16-13-5-1-4-12-14(20)7-11(19-15(12)13)9-18-10-3-2-6-17-8-10/h1,4-5,7,10,17-18H,2-3,6,8-9H2,(H,19,20)/t10-/m0/s1
• InChIKey: PKSONTYVEYJVPS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({[(3S)-piperidin-3-yl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[(3S)-piperidin-3-ylamino]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[(3S)-piperidin-3-ylamino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.13173
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6799304
• LogD (pH = 7.4): -0.33308312
• Log P: 1.3006934
• Molar Refractivity: 74.838 cm^3
• Polarizability: 30.57 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.99
• LOG S: -1.9
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 3