6-fluoro-2-{[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 454586
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: C(=O)([C@H]1N(Cc2nc3c(c(c2)O)cc(cc3)F)CCC1)N1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC[C@H]1C(=O)N1CCCCC1
• InChI: InChI=1S/C20H24FN3O2/c21-14-6-7-17-16(11-14)19(25)12-15(22-17)13-24-10-4-5-18(24)20(26)23-8-2-1-3-9-23/h6-7,11-12,18H,1-5,8-10,13H2,(H,22,25)/t18-/m0/s1
• InChIKey: YAWJNBDSBQNMAU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-{[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-{[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 6-fluoro-2-{[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6473294
• LogD (pH = 7.4): 2.5363784
• Log P: 2.5794184
• Molar Refractivity: 97.3256 cm^3
• Polarizability: 38.72606 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.09
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3