N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 713956
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)C)Cc1c(C)cccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccccc1C)(CO)C
• InChI: InChI=1S/C18H27N3O4/c1-13-5-3-4-6-14(13)10-21-8-7-19-17(25)15(21)9-16(24)20-18(2,11-22)12-23/h3-6,15,22-23H,7-12H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: CBFXASZDMFSPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.252031
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7595198
• LogD (pH = 7.4): -0.62218493
• Log P: -0.5449187
• Molar Refractivity: 94.6176 cm^3
• Polarizability: 36.82724 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: -0.58
• LOG S: -2.56
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7