6-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 551247
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-4-3-5-16(10-14)13-23-6-8-24(9-7-23)20(26)18-11-17(12-21)19(25)22-15(18)2/h3-5,10-11H,6-9,13H2,1-2H3,(H,22,25)
• InChIKey: BILNWKAKQVBHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-methyl-5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.696662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46226448
• LogD (pH = 7.4): 0.51881415
• Log P: 0.521964
• Molar Refractivity: 102.2367 cm^3
• Polarizability: 37.87721 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.61
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 3