2-{4-[2-(methylamino)pyridine-4-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase ID: 686888
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: C(=O)(N1CCN(c2c(C#N)cccc2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC1)c1ccccc1C#N
• InChI: InChI=1S/C18H19N5O/c1-20-17-12-14(6-7-21-17)18(24)23-10-8-22(9-11-23)16-5-3-2-4-15(16)13-19/h2-7,12H,8-11H2,1H3,(H,20,21)
• InChIKey: JGQRKKYLYATHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(methylamino)pyridine-4-carbonyl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[2-(methylamino)pyridine-4-carbonyl]piperazin-1-yl}benzonitrile
• Synonyms: 2-{4-[2-(methylamino)isonicotinoyl]piperazin-1-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6267301
• LogD (pH = 7.4): 1.7138956
• Log P: 1.7151375
• Molar Refractivity: 95.5504 cm^3
• Polarizability: 34.449326 Å^3
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.86
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 3