N-[(2,4-dihydroxyphenyl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 835977
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCc1c(cc(cc1)O)O
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1ccc(cc1O)O)C
• InChI: InChI=1S/C18H27N3O4/c1-12(2)5-7-21-8-6-19-18(25)15(21)10-17(24)20-11-13-3-4-14(22)9-16(13)23/h3-4,9,12,15,22-23H,5-8,10-11H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: YOWGHUHWNIICLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dihydroxyphenyl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(2,4-dihydroxyphenyl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-(2,4-dihydroxybenzyl)-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.082105
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.9680543
• LogD (pH = 7.4): 0.6439951
• Log P: 0.8401658
• Molar Refractivity: 95.0674 cm^3
• Polarizability: 36.87153 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.04
• LOG S: -2.44
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7