5,6-dimethyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 639915
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cc(C)c([nH]c1=O)C)c1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-13-7-5-6-8-18(13)22-9-10-23(15(3)12-22)20(25)17-11-14(2)16(4)21-19(17)24/h5-8,11,15H,9-10,12H2,1-4H3,(H,21,24)
• InChIKey: IYEUUWKDAQDGEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5,6-dimethyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5,6-dimethyl-3-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3497283
• LogD (pH = 7.4): 2.3579812
• Log P: 2.3581846
• Molar Refractivity: 101.8449 cm^3
• Polarizability: 37.649193 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.86
• LOG S: -3.26
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2