N-(3-hydroxy-2,2-dimethylpropyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 326735
• Molecular Formular: C21H30N4O4S
• Molecular Mass: 434.5523
• Monoisotopic Mass: 434.19877646
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCC(CO)(C)C)CCC1
• Canonical SMILES: OCC(CNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C21H30N4O4S/c1-14-17-8-7-16(30(4,28)29)10-18(17)24-20(23-14)25-9-5-6-15(11-25)19(27)22-12-21(2,3)13-26/h7-8,10,15,26H,5-6,9,11-13H2,1-4H3,(H,22,27)
• InChIKey: ZAKCXTYQGPFMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826297
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1707157
• LogD (pH = 7.4): 1.1708537
• Log P: 1.1708555
• Molar Refractivity: 116.634 cm^3
• Polarizability: 46.30279 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.72
• LOG S: -4.08
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 5