7-fluoro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-methylquinoline

• ChemBase ID: 742701
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C18H22FN3O2/c1-13-11-16(15-4-3-14(19)12-17(15)20-13)18(23)22-7-5-21(6-8-22)9-10-24-2/h3-4,11-12H,5-10H2,1-2H3
• InChIKey: FUOOXKCQRNVSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-methylquinoline
• IUPAC Traditional name: 7-fluoro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-methylquinoline
• Synonyms: 7-fluoro-4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11983193
• LogD (pH = 7.4): 1.3914417
• Log P: 1.5031091
• Molar Refractivity: 90.7526 cm^3
• Polarizability: 35.574467 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -2.33
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4