4-(2-chloro-3-methylbenzoyl)-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase ID: 498185
• Molecular Formular: C14H17ClN2O3
• Molecular Mass: 296.74938
• Monoisotopic Mass: 296.09277009
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)c1c(c(ccc1)C)Cl
• Canonical SMILES: Cc1cccc(c1Cl)C(=O)N1CCNC(=O)C1CCO
• InChI: InChI=1S/C14H17ClN2O3/c1-9-3-2-4-10(12(9)15)14(20)17-7-6-16-13(19)11(17)5-8-18/h2-4,11,18H,5-8H2,1H3,(H,16,19)
• InChIKey: AWQIZYKWERDEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-3-methylbenzoyl)-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-chloro-3-methylbenzoyl)-3-(2-hydroxyethyl)piperazin-2-one
• Synonyms: 4-(2-chloro-3-methylbenzoyl)-3-(2-hydroxyethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6937101
• LogD (pH = 7.4): 0.69370943
• Log P: 0.69371015
• Molar Refractivity: 76.5133 cm^3
• Polarizability: 29.034851 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -1.28
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3