N-(3-hydroxy-2,2-dimethylpropyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 541147
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCC(CO)(C)C)CC1
• Canonical SMILES: OCC(CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-14-10-18-16(3)24-21(25-19(18)11-15(14)2)26-8-6-17(7-9-26)20(28)23-12-22(4,5)13-27/h10-11,17,27H,6-9,12-13H2,1-5H3,(H,23,28)
• InChIKey: INRKMGJGIMZEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-2,2-dimethylpropyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(3-hydroxy-2,2-dimethylpropyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-(3-hydroxy-2,2-dimethylpropyl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.968734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9969504
• LogD (pH = 7.4): 3.1981828
• Log P: 3.2014823
• Molar Refractivity: 112.8668 cm^3
• Polarizability: 43.83148 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -5.41
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5