4,4-difluoro-N-(6-methoxyquinolin-8-yl)piperidine-1-carboxamide

• ChemBase ID: 480476
• Molecular Formular: C16H17F2N3O2
• Molecular Mass: 321.3218864
• Monoisotopic Mass: 321.12888324
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)N2CCC(CC2)(F)F)c2c(c1)cccn2
• InChI: InChI=1S/C16H17F2N3O2/c1-23-12-9-11-3-2-6-19-14(11)13(10-12)20-15(22)21-7-4-16(17,18)5-8-21/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,20,22)
• InChIKey: HLNJGAAYILUUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-N-(6-methoxyquinolin-8-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4,4-difluoro-N-(6-methoxyquinolin-8-yl)piperidine-1-carboxamide
• Synonyms: 4,4-difluoro-N-(6-methoxyquinolin-8-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.561456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3900506
• LogD (pH = 7.4): 2.3943858
• Log P: 2.3944702
• Molar Refractivity: 81.3782 cm^3
• Polarizability: 31.550898 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.05
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2