8-fluoro-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 857638
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2nc3c(F)cccc3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H23FN4O/c1-14(2)26-12-10-23-20(26)16-6-4-11-25(13-16)21(27)18-9-8-15-5-3-7-17(22)19(15)24-18/h3,5,7-10,12,14,16H,4,6,11,13H2,1-2H3
• InChIKey: ULPABXOEIKIEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 8-fluoro-2-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 8-fluoro-2-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7296288
• LogD (pH = 7.4): 3.3572981
• Log P: 3.3847086
• Molar Refractivity: 101.7973 cm^3
• Polarizability: 39.76537 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.89
• LOG S: -3.49
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3