N-benzyl-1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 531863
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)NCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-16-10-11-20-17(2)25-23(26-21(20)13-16)27-12-6-9-19(15-27)22(28)24-14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,24,28)
• InChIKey: DLFJEFVHWORDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carboxamide
• Synonyms: N-benzyl-1-(4,7-dimethyl-2-quinazolinyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.363054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0645256
• LogD (pH = 7.4): 4.224424
• Log P: 4.2269087
• Molar Refractivity: 112.3672 cm^3
• Polarizability: 43.70355 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: 4.57
• LOG S: -6.21
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4