N-[(2,6-difluoro-3-methylphenyl)methyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 338441
• Molecular Formular: C24H26F2N4O
• Molecular Mass: 424.4862464
• Monoisotopic Mass: 424.20746791
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NCc2c(c(ccc2F)C)F)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C24H26F2N4O/c1-14-4-7-21-18(12-14)16(3)28-24(29-21)30-10-8-17(9-11-30)23(31)27-13-19-20(25)6-5-15(2)22(19)26/h4-7,12,17H,8-11,13H2,1-3H3,(H,27,31)
• InChIKey: SLVDTJBNSQQVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(2,6-difluoro-3-methylbenzyl)-1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1341915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8160343
• LogD (pH = 7.4): 4.869105
• Log P: 4.8698263
• Molar Refractivity: 117.9952 cm^3
• Polarizability: 44.74791 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.58
• LOG S: -7.24
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4