3-benzyl-4-(4-chloro-3-fluorobenzoyl)piperazin-2-one

• ChemBase ID: 692235
• Molecular Formular: C18H16ClFN2O2
• Molecular Mass: 346.7832432
• Monoisotopic Mass: 346.08843366
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H16ClFN2O2/c19-14-7-6-13(11-15(14)20)18(24)22-9-8-21-17(23)16(22)10-12-4-2-1-3-5-12/h1-7,11,16H,8-10H2,(H,21,23)
• InChIKey: QIOZBXNZKNJFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.566693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.966267
• LogD (pH = 7.4): 2.9662647
• Log P: 2.9662673
• Molar Refractivity: 89.8984 cm^3
• Polarizability: 34.052464 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.46
• LOG S: -3.99
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3