N-cyclohexyl-8-fluoro-N-(pyridin-4-ylmethyl)quinoline-2-carboxamide

• ChemBase ID: 831482
• Molecular Formular: C22H22FN3O
• Molecular Mass: 363.4279832
• Monoisotopic Mass: 363.17469056
• SMILES: n1c(C(=O)N(Cc2ccncc2)C2CCCCC2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H22FN3O/c23-19-8-4-5-17-9-10-20(25-21(17)19)22(27)26(18-6-2-1-3-7-18)15-16-11-13-24-14-12-16/h4-5,8-14,18H,1-3,6-7,15H2
• InChIKey: SWQAFRVFEFZLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-8-fluoro-N-(pyridin-4-ylmethyl)quinoline-2-carboxamide
• IUPAC Traditional name: N-cyclohexyl-8-fluoro-N-(pyridin-4-ylmethyl)quinoline-2-carboxamide
• Synonyms: N-cyclohexyl-8-fluoro-N-(4-pyridinylmethyl)-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.153919
• LogD (pH = 7.4): 4.261897
• Log P: 4.2635164
• Molar Refractivity: 102.1654 cm^3
• Polarizability: 40.290936 Å^3
• Polar Surface Area: 46.09 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: 3.16
• LOG S: -3.25
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4