N-(1-benzothiophen-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 335978
• Molecular Formular: C25H26N4O3S2
• Molecular Mass: 494.62894
• Monoisotopic Mass: 494.14463271
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCc2sc3c(c2)cccc3)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H26N4O3S2/c1-16-21-10-9-20(34(2,31)32)13-22(21)28-25(27-16)29-11-5-7-18(15-29)24(30)26-14-19-12-17-6-3-4-8-23(17)33-19/h3-4,6,8-10,12-13,18H,5,7,11,14-15H2,1-2H3,(H,26,30)
• InChIKey: DOFGZPBYZIODLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.984538
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5621204
• LogD (pH = 7.4): 3.5622582
• Log P: 3.56226
• Molar Refractivity: 134.4538 cm^3
• Polarizability: 54.05932 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: 3.93
• LOG S: -6.61
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4