6-fluoro-3-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]quinolin-4-ol

• ChemBase ID: 681807
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: C(=O)(c1c(c2c(nc1)ccc(c2)F)O)N1[C@H](C(=O)N2CCCCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(cn2)C(=O)N1CCC[C@H]1C(=O)N1CCCCC1
• InChI: InChI=1S/C20H22FN3O3/c21-13-6-7-16-14(11-13)18(25)15(12-22-16)19(26)24-10-4-5-17(24)20(27)23-8-2-1-3-9-23/h6-7,11-12,17H,1-5,8-10H2,(H,22,25)/t17-/m0/s1
• InChIKey: ATOGXNZBDKRERW-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-3-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]quinolin-4-ol
• Synonyms: 6-fluoro-3-{[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]carbonyl}quinolin-4-ol (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.849362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5043385
• LogD (pH = 7.4): 2.4897027
• Log P: 2.504542
• Molar Refractivity: 98.1769 cm^3
• Polarizability: 38.229263 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -4.21
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2