8-fluoro-2-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}quinoline

• ChemBase ID: 648762
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: n1c(C(=O)N2CCN(CC2)CCn2cccc2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C20H21FN4O/c21-17-5-3-4-16-6-7-18(22-19(16)17)20(26)25-14-12-24(13-15-25)11-10-23-8-1-2-9-23/h1-9H,10-15H2
• InChIKey: XAWMCFLAOMBDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}quinoline
• IUPAC Traditional name: 8-fluoro-2-{4-[2-(pyrrol-1-yl)ethyl]piperazine-1-carbonyl}quinoline
• Synonyms: 8-fluoro-2-({4-[2-(1H-pyrrol-1-yl)ethyl]-1-piperazinyl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3708059
• LogD (pH = 7.4): 2.7552898
• Log P: 2.9098458
• Molar Refractivity: 98.4901 cm^3
• Polarizability: 38.503853 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.88
• LOG S: -3.38
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4