2-{[(3S)-3-aminopiperidin-1-yl]methyl}-6-fluoroquinolin-4-ol

• ChemBase ID: 321964
• Molecular Formular: C15H18FN3O
• Molecular Mass: 275.3213232
• Monoisotopic Mass: 275.14339043
• SMILES: c12c(nc(cc1O)CN1C[C@@H](N)CCC1)ccc(c2)F
• Canonical SMILES: N[C@H]1CCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C15H18FN3O/c16-10-3-4-14-13(6-10)15(20)7-12(18-14)9-19-5-1-2-11(17)8-19/h3-4,6-7,11H,1-2,5,8-9,17H2,(H,18,20)/t11-/m0/s1
• InChIKey: GCKVRQXCOWLNJU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S)-3-aminopiperidin-1-yl]methyl}-6-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-{[(3S)-3-aminopiperidin-1-yl]methyl}-6-fluoroquinolin-4-ol
• Synonyms: 2-{[(3S)-3-aminopiperidin-1-yl]methyl}-6-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.121464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4462188
• LogD (pH = 7.4): -0.4529974
• Log P: 1.2444725
• Molar Refractivity: 75.3581 cm^3
• Polarizability: 30.56375 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -1.71
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2