1-(5-tert-butyl-2-methoxyphenyl)-3-(2-oxopiperidin-3-yl)urea

• ChemBase ID: 503778
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(Nc1cc(C(C)(C)C)ccc1OC)NC1C(=O)NCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NC1CCCNC1=O)C(C)(C)C
• InChI: InChI=1S/C17H25N3O3/c1-17(2,3)11-7-8-14(23-4)13(10-11)20-16(22)19-12-6-5-9-18-15(12)21/h7-8,10,12H,5-6,9H2,1-4H3,(H,18,21)(H2,19,20,22)
• InChIKey: RGYABOSGASESMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-tert-butyl-2-methoxyphenyl)-3-(2-oxopiperidin-3-yl)urea
• IUPAC Traditional name: 1-(5-tert-butyl-2-methoxyphenyl)-3-(2-oxopiperidin-3-yl)urea
• Synonyms: N-(5-tert-butyl-2-methoxyphenyl)-N'-(2-oxopiperidin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.922875
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.000942
• LogD (pH = 7.4): 2.0009298
• Log P: 2.0009422
• Molar Refractivity: 89.7133 cm^3
• Polarizability: 34.009583 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.16
• LOG S: -2.52
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4