1-(4,7-dimethylquinazolin-2-yl)-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase ID: 338687
• Molecular Formular: C24H24F4N4O
• Molecular Mass: 460.4671728
• Monoisotopic Mass: 460.18862429
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2cc(C(F)(F)F)cc(c2)F)CC1
• Canonical SMILES: Fc1cc(CNC(=O)C2CCN(CC2)c2nc(C)c3c(n2)cc(cc3)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F4N4O/c1-14-3-4-20-15(2)30-23(31-21(20)9-14)32-7-5-17(6-8-32)22(33)29-13-16-10-18(24(26,27)28)12-19(25)11-16/h3-4,9-12,17H,5-8,13H2,1-2H3,(H,29,33)
• InChIKey: VTBJQLZPLDKWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,7-dimethylquinazolin-2-yl)-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4,7-dimethylquinazolin-2-yl)-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• Synonyms: 1-(4,7-dimethyl-2-quinazolinyl)-N-[3-fluoro-5-(trifluoromethyl)benzyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.304779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.926877
• LogD (pH = 7.4): 5.089024
• Log P: 5.091552
• Molar Refractivity: 118.7113 cm^3
• Polarizability: 44.347923 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.82
• LOG S: -8.22
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4