N-{1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl}acetamide

• ChemBase ID: 573997
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: N1(C(=O)C(NC(=O)C)C(C)C)CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl)C(C)C
• InChI: InChI=1S/C17H22ClN3O3/c1-11(2)16(19-12(3)22)17(24)20-7-8-21(15(23)10-20)14-6-4-5-13(18)9-14/h4-6,9,11,16H,7-8,10H2,1-3H3,(H,19,22)
• InChIKey: KUNVQLWCNRAZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl}acetamide
• IUPAC Traditional name: N-{1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl}acetamide
• Synonyms: N-(1-{[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]carbonyl}-2-methylpropyl)acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.185441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97691095
• LogD (pH = 7.4): 0.97690475
• Log P: 0.976911
• Molar Refractivity: 90.8659 cm^3
• Polarizability: 35.394382 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.34
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4