2-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-5-methoxy-4H-pyran-4-one

• ChemBase ID: 850205
• Molecular Formular: C18H19ClN2O4
• Molecular Mass: 362.80746
• Monoisotopic Mass: 362.10333478
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN2O4/c1-24-17-12-25-16(10-15(17)22)18(23)21-8-6-20(7-9-21)11-13-2-4-14(19)5-3-13/h2-5,10,12H,6-9,11H2,1H3
• InChIKey: IKWIRNYIUPFJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-5-methoxypyran-4-one
• Synonyms: 2-{[4-(4-chlorobenzyl)-1-piperazinyl]carbonyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6790905
• LogD (pH = 7.4): 1.8972272
• Log P: 1.900856
• Molar Refractivity: 97.0425 cm^3
• Polarizability: 36.583344 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.8
• LOG S: -2.53
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4