N-[(3,4-difluorophenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 345085
• Molecular Formular: C23H24F2N4O
• Molecular Mass: 410.4596664
• Monoisotopic Mass: 410.19181785
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H24F2N4O/c1-14-3-5-18-15(2)27-23(28-21(18)11-14)29-9-7-17(8-10-29)22(30)26-13-16-4-6-19(24)20(25)12-16/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,26,30)
• InChIKey: QDBYUFKDKXGKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(3,4-difluorobenzyl)-1-(4,7-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1917305
• LogD (pH = 7.4): 4.3538775
• Log P: 4.3564053
• Molar Refractivity: 112.954 cm^3
• Polarizability: 42.98169 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: 4.01
• LOG S: -7.06
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4