2-{4-[2-(3-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase ID: 557021
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C(c1cccc(c1)Cl)O
• InChI: InChI=1S/C16H22ClN3O3/c1-2-18-14(21)11-19-6-8-20(9-7-19)16(23)15(22)12-4-3-5-13(17)10-12/h3-5,10,15,22H,2,6-9,11H2,1H3,(H,18,21)
• InChIKey: IFGIFPPABYVGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(3-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC Traditional name: 2-{4-[2-(3-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl}-N-ethylacetamide
• Synonyms: 2-{4-[(3-chlorophenyl)(hydroxy)acetyl]-1-piperazinyl}-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.367297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.039791826
• LogD (pH = 7.4): 0.23403572
• Log P: 0.23893413
• Molar Refractivity: 88.7264 cm^3
• Polarizability: 34.483665 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.01
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5