N-{1-[1-(8-fluoroquinoline-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase ID: 647021
• Molecular Formular: C23H26FN5O2
• Molecular Mass: 423.4832432
• Monoisotopic Mass: 423.20705332
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nc3c(F)cccc3cc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C23H26FN5O2/c1-23(2,3)22(31)27-19-9-12-25-29(19)16-10-13-28(14-11-16)21(30)18-8-7-15-5-4-6-17(24)20(15)26-18/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,27,31)
• InChIKey: YECCFASGDVAJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(8-fluoroquinoline-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-[1-(8-fluoroquinoline-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• Synonyms: N-(1-{1-[(8-fluoro-2-quinolinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3216517
• LogD (pH = 7.4): 3.3217242
• Log P: 3.3217256
• Molar Refractivity: 126.9386 cm^3
• Polarizability: 44.736225 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -6.59
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4