4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 576024
• Molecular Formular: C19H19ClN2O3
• Molecular Mass: 358.81876
• Monoisotopic Mass: 358.10842016
• SMILES: N1(C(=O)C(c2cc(Cl)ccc2)O)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(c1cccc(c1)Cl)O
• InChI: InChI=1S/C19H19ClN2O3/c1-13-5-7-16(8-6-13)22-10-9-21(12-17(22)23)19(25)18(24)14-3-2-4-15(20)11-14/h2-8,11,18,24H,9-10,12H2,1H3
• InChIKey: NBWLDHGZAOBOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 4-[(3-chlorophenyl)(hydroxy)acetyl]-1-(4-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.83
• LOG S: -4.23
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.2585375
• LogD (pH = 7.4): 2.2585328
• Log P: 2.2585375
• Molar Refractivity: 95.6742 cm^3
• Polarizability: 36.90997 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.364854
• H Acceptors: 3
• H Donor: 1