N-(2-hydroxyethyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 837789
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCO
• Canonical SMILES: OCCNC(=O)CC1N(CCCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C17H25N3O3/c21-12-9-18-16(22)13-15-17(23)19-8-11-20(15)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,15,21H,4,7-13H2,(H,18,22)(H,19,23)
• InChIKey: XHQLLFUOCYFYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N-(2-hydroxyethyl)-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.269096
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5630863
• LogD (pH = 7.4): -0.14571175
• Log P: 0.024648042
• Molar Refractivity: 88.3317 cm^3
• Polarizability: 34.35252 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.38
• LOG S: -2.52
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8