4-[3-(propan-2-yloxy)benzoyl]piperazin-2-one

• ChemBase ID: 531838
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(C(=O)c2cc(OC(C)C)ccc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C14H18N2O3/c1-10(2)19-12-5-3-4-11(8-12)14(18)16-7-6-15-13(17)9-16/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,17)
• InChIKey: YLQOQHJBGROFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(propan-2-yloxy)benzoyl]piperazin-2-one
• IUPAC Traditional name: 4-(3-isopropoxybenzoyl)piperazin-2-one
• Synonyms: 4-(3-isopropoxybenzoyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61014175
• LogD (pH = 7.4): 0.61014146
• Log P: 0.61014175
• Molar Refractivity: 71.3949 cm^3
• Polarizability: 27.229567 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -1.22
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2