3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 861252
• Molecular Formular: C18H19Cl2N3O2
• Molecular Mass: 380.26836
• Monoisotopic Mass: 379.08543222
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1Cl)N1CCN(CC1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C18H19Cl2N3O2/c1-12-3-5-14(17(24)21(12)2)18(25)23-9-7-22(8-10-23)13-4-6-15(19)16(20)11-13/h3-6,11H,7-10H2,1-2H3
• InChIKey: XAQMXHYTPKSLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,6-dimethylpyridin-2-one
• Synonyms: 3-{[4-(3,4-dichlorophenyl)-1-piperazinyl]carbonyl}-1,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6165764
• LogD (pH = 7.4): 2.6165922
• Log P: 2.6165924
• Molar Refractivity: 102.6092 cm^3
• Polarizability: 37.84911 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.23
• LOG S: -3.88
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 2