1-(4,6-dimethylquinazolin-2-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-4-carboxamide

• ChemBase ID: 342904
• Molecular Formular: C24H25F3N4O2
• Molecular Mass: 458.4761096
• Monoisotopic Mass: 458.19296072
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NCc2cc(OC(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C24H25F3N4O2/c1-15-6-7-21-20(12-15)16(2)29-23(30-21)31-10-8-18(9-11-31)22(32)28-14-17-4-3-5-19(13-17)33-24(25,26)27/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,28,32)
• InChIKey: VYWKSXYTJQFLAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylquinazolin-2-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4,6-dimethylquinazolin-2-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-4-carboxamide
• Synonyms: 1-(4,6-dimethyl-2-quinazolinyl)-N-[3-(trifluoromethoxy)benzyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.799795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.4483204
• LogD (pH = 7.4): 5.501391
• Log P: 5.502113
• Molar Refractivity: 115.5915 cm^3
• Polarizability: 45.343773 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.82
• LOG S: -7.52
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5