1-[(3,4-dimethylphenyl)methyl]-4-(2-methylpyridin-4-yl)piperazin-2-one

• ChemBase ID: 662556
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: N1(C(=O)CN(c2cc(ncc2)C)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: Cc1nccc(c1)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H23N3O/c1-14-4-5-17(10-15(14)2)12-22-9-8-21(13-19(22)23)18-6-7-20-16(3)11-18/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: XROANYFESBKLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethylphenyl)methyl]-4-(2-methylpyridin-4-yl)piperazin-2-one
• IUPAC Traditional name: 1-[(3,4-dimethylphenyl)methyl]-4-(2-methylpyridin-4-yl)piperazin-2-one
• Synonyms: 1-(3,4-dimethylbenzyl)-4-(2-methyl-4-pyridinyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.517698
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2455568
• LogD (pH = 7.4): 1.4555365
• Log P: 2.6931713
• Molar Refractivity: 93.3474 cm^3
• Polarizability: 35.140633 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.6
• LOG S: -3.68
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3