1-(3-chlorophenyl)-4-(4,6-dimethylpyridine-3-carbonyl)piperazin-2-one

• ChemBase ID: 711805
• Molecular Formular: C18H18ClN3O2
• Molecular Mass: 343.80742
• Monoisotopic Mass: 343.10875451
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClN3O2/c1-12-8-13(2)20-10-16(12)18(24)21-6-7-22(17(23)11-21)15-5-3-4-14(19)9-15/h3-5,8-10H,6-7,11H2,1-2H3
• InChIKey: ZPOCBBMUJACIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-(4,6-dimethylpyridine-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-(4,6-dimethylpyridine-3-carbonyl)piperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-[(4,6-dimethyl-3-pyridinyl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288585
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6841747
• LogD (pH = 7.4): 1.9034828
• Log P: 1.9072284
• Molar Refractivity: 92.7192 cm^3
• Polarizability: 35.111767 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.64
• LOG S: -3.11
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2