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

• ChemBase ID: 658748
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)CCc1ccccc1)CO
• InChI: InChI=1S/C17H25N3O4/c21-11-14(12-22)19-16(23)10-15-17(24)18-7-9-20(15)8-6-13-4-2-1-3-5-13/h1-5,14-15,21-22H,6-12H2,(H,18,24)(H,19,23)
• InChIKey: NKLZHWZNLHLPAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.51545
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.3698308
• LogD (pH = 7.4): -1.1477813
• Log P: -1.0502555
• Molar Refractivity: 89.6932 cm^3
• Polarizability: 34.994934 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: -1.02
• LOG S: -2.08
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 8