N-[(2,4-dimethoxyphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 540400
• Molecular Formular: C25H30N4O5S
• Molecular Mass: 498.5945
• Monoisotopic Mass: 498.19369108
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C25H30N4O5S/c1-16-21-10-9-20(35(4,31)32)13-22(21)28-25(27-16)29-11-5-6-18(15-29)24(30)26-14-17-7-8-19(33-2)12-23(17)34-3/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3,(H,26,30)
• InChIKey: XPCMAUQWVLKOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• Synonyms: N-(2,4-dimethoxybenzyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796748
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.2383137
• LogD (pH = 7.4): 2.2384515
• Log P: 2.2384534
• Molar Refractivity: 134.256 cm^3
• Polarizability: 52.94162 Å^3
• Polar Surface Area: 110.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.91
• LOG S: -4.71
• Polar Surface Area: 110.72 Å^2
• Rotatable Bonds: 4