8-fluoro-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 849723
• Molecular Formular: C25H29FN4
• Molecular Mass: 404.5229632
• Monoisotopic Mass: 404.23762517
• SMILES: n1c2c(F)cccc2ccc1CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: Fc1cccc2c1nc(cc2)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H29FN4/c26-24-10-4-6-20-11-12-21(27-25(20)24)18-28-13-5-9-23(19-28)30-16-14-29(15-17-30)22-7-2-1-3-8-22/h1-4,6-8,10-12,23H,5,9,13-19H2
• InChIKey: UQIFHKOXXRJBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 8-fluoro-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}quinoline
• Synonyms: 8-fluoro-2-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6386187
• LogD (pH = 7.4): 3.4208798
• Log P: 4.51892
• Molar Refractivity: 119.9951 cm^3
• Polarizability: 47.37976 Å^3
• Polar Surface Area: 22.61 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: 4.0
• LOG S: -3.71
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 4