N-[(2-chlorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 450213
• Molecular Formular: C23H25ClN4O3S
• Molecular Mass: 472.9876
• Monoisotopic Mass: 472.13358936
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O3S/c1-15-19-8-7-18(32(2,30)31)13-21(19)27-23(26-15)28-11-9-16(10-12-28)22(29)25-14-17-5-3-4-6-20(17)24/h3-8,13,16H,9-12,14H2,1-2H3,(H,25,29)
• InChIKey: WUGQTGUQRBNXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.538444
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.001791
• LogD (pH = 7.4): 3.0019312
• Log P: 3.001933
• Molar Refractivity: 126.2884 cm^3
• Polarizability: 49.7706 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -5.86
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4