N-[2-(4-methoxyphenyl)propan-2-yl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 342163
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NC(c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)C(NC(=O)CC1N(CCNC1=O)CC=C(C)C)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)10-12-24-13-11-22-20(26)18(24)14-19(25)23-21(3,4)16-6-8-17(27-5)9-7-16/h6-10,18H,11-14H2,1-5H3,(H,22,26)(H,23,25)
• InChIKey: SKQFHAJGBKVDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)propan-2-yl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)propan-2-yl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[1-(4-methoxyphenyl)-1-methylethyl]-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9423484
• LogD (pH = 7.4): 1.8419304
• Log P: 1.8822467
• Molar Refractivity: 107.3218 cm^3
• Polarizability: 41.59625 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -3.65
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7