1-(4-chlorophenyl)-5-methyl-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one

• ChemBase ID: 512756
• Molecular Formular: C18H18ClN3O2
• Molecular Mass: 343.80742
• Monoisotopic Mass: 343.10875451
• SMILES: N1(C(=O)Cc2cnccc2)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H18ClN3O2/c1-13-11-22(16-6-4-15(19)5-7-16)18(24)12-21(13)17(23)9-14-3-2-8-20-10-14/h2-8,10,13H,9,11-12H2,1H3
• InChIKey: ZNXVLROREPWUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-methyl-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-methyl-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one
• Synonyms: 1-(4-chlorophenyl)-5-methyl-4-(3-pyridinylacetyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.290795
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5781436
• LogD (pH = 7.4): 1.6580304
• Log P: 1.6591772
• Molar Refractivity: 91.5567 cm^3
• Polarizability: 35.46643 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -2.16
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3