4-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]oxane-4-carbonitrile

• ChemBase ID: 455340
• Molecular Formular: C17H18ClN3O3
• Molecular Mass: 347.79612
• Monoisotopic Mass: 347.10366913
• SMILES: N1(C(=O)CN(C(=O)C2(C#N)CCOCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H18ClN3O3/c18-13-2-1-3-14(10-13)21-7-6-20(11-15(21)22)16(23)17(12-19)4-8-24-9-5-17/h1-3,10H,4-9,11H2
• InChIKey: BTZVKWSFBFPSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]oxane-4-carbonitrile
• IUPAC Traditional name: 4-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]oxane-4-carbonitrile
• Synonyms: 4-{[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.297855
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8525964
• LogD (pH = 7.4): 0.85259634
• Log P: 0.8525964
• Molar Refractivity: 88.5211 cm^3
• Polarizability: 34.01905 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -2.91
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 2