2-{4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase ID: 505870
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(CC1)c1ccccc1C#N
• InChI: InChI=1S/C19H20N4O3/c1-26-17-7-4-8-23(19(17)25)14-18(24)22-11-9-21(10-12-22)16-6-3-2-5-15(16)13-20/h2-8H,9-12,14H2,1H3
• InChIKey: KJNRYKWNGIMELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]piperazin-1-yl}benzonitrile
• Synonyms: 2-{4-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]piperazin-1-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.631 cm^3
• Polarizability: 36.589256 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.266102
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8192666
• LogD (pH = 7.4): 0.8192698
• Log P: 0.81926984

供应商提供(Chembridge)

• Polar Surface Area: 78.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.47
• LOG S: -2.44