1-methyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 369867
• Molecular Formular: C24H26F3N5O
• Molecular Mass: 457.4913496
• Monoisotopic Mass: 457.20894514
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)C1CN(CCC1)C)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C24H26F3N5O/c1-32-11-5-7-17(15-32)23(33)29-14-21-30-20-10-3-2-9-19(20)22(31-21)28-13-16-6-4-8-18(12-16)24(25,26)27/h2-4,6,8-10,12,17H,5,7,11,13-15H2,1H3,(H,29,33)(H,28,30,31)
• InChIKey: BGCGHLZEMHGZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-methyl-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.225806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9502255
• LogD (pH = 7.4): 2.5810506
• Log P: 4.267837
• Molar Refractivity: 122.8943 cm^3
• Polarizability: 46.29188 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.1
• LOG S: -5.93
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6