N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 623882
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)CCc1ccccc1)(CO)C
• InChI: InChI=1S/C18H27N3O4/c1-18(12-22,13-23)20-16(24)11-15-17(25)19-8-10-21(15)9-7-14-5-3-2-4-6-14/h2-6,15,22-23H,7-13H2,1H3,(H,19,25)(H,20,24)
• InChIKey: GLZLZXIAFKFGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.233214
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0260186
• LogD (pH = 7.4): -0.85452235
• Log P: -0.7696789
• Molar Refractivity: 94.3314 cm^3
• Polarizability: 36.82998 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.67
• LOG S: -2.49
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 8