N-[(2-chlorophenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 508210
• Molecular Formular: C23H25ClN4O
• Molecular Mass: 408.9238
• Monoisotopic Mass: 408.17168912
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O/c1-15-7-8-19-16(2)26-23(27-21(19)13-15)28-11-9-17(10-12-28)22(29)25-14-18-5-3-4-6-20(18)24/h3-8,13,17H,9-12,14H2,1-2H3,(H,25,29)
• InChIKey: XZHKKHASNKTENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(2-chlorobenzyl)-1-(4,7-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.674574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.510371
• LogD (pH = 7.4): 4.6725187
• Log P: 4.675046
• Molar Refractivity: 117.326 cm^3
• Polarizability: 45.540096 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: 4.51
• LOG S: -6.76
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4