8-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-2-carboxamide

• ChemBase ID: 523108
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: n1c(C(=O)NC2CN(C3CCN(CC3)C)CCC2)ccc2c1c(F)ccc2
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H27FN4O/c1-25-12-9-17(10-13-25)26-11-3-5-16(14-26)23-21(27)19-8-7-15-4-2-6-18(22)20(15)24-19/h2,4,6-8,16-17H,3,5,9-14H2,1H3,(H,23,27)
• InChIKey: AABFTTYIPAYHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.387463
• LogD (pH = 7.4): 0.262249
• Log P: 2.2447844
• Molar Refractivity: 104.4802 cm^3
• Polarizability: 41.28902 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.38
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3