1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(6-hydroxy-6-methylheptan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 317765
• Molecular Formular: C25H38N4O3
• Molecular Mass: 442.59422
• Monoisotopic Mass: 442.2943911
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NC(CCCC(O)(C)C)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C25H38N4O3/c1-6-32-20-9-10-22-21(16-20)18(3)27-24(28-22)29-14-11-19(12-15-29)23(30)26-17(2)8-7-13-25(4,5)31/h9-10,16-17,19,31H,6-8,11-15H2,1-5H3,(H,26,30)
• InChIKey: UFHKPORXYOETCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(6-hydroxy-6-methylheptan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(6-hydroxy-6-methylheptan-2-yl)piperidine-4-carboxamide
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-(5-hydroxy-1,5-dimethylhexyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.54792
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4307764
• LogD (pH = 7.4): 3.477134
• Log P: 3.4777591
• Molar Refractivity: 127.9583 cm^3
• Polarizability: 50.186737 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.33
• LOG S: -7.25
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 7