1-(7-methoxy-4-methylquinazolin-2-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase ID: 313865
• Molecular Formular: C24H25F3N4O2
• Molecular Mass: 458.4761096
• Monoisotopic Mass: 458.19296072
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N4O2/c1-15-20-8-7-19(33-2)13-21(20)30-23(29-15)31-11-9-17(10-12-31)22(32)28-14-16-3-5-18(6-4-16)24(25,26)27/h3-8,13,17H,9-12,14H2,1-2H3,(H,28,32)
• InChIKey: ATWQQEHTJOKCMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• Synonyms: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-[4-(trifluoromethyl)benzyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0944767
• LogD (pH = 7.4): 4.274878
• Log P: 4.277757
• Molar Refractivity: 119.9169 cm^3
• Polarizability: 45.39809 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -7.17
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4