2-[4-(2-methoxypyridine-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 865329
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: N1(C(=O)CN(C(=O)c2cc(ncc2)OC)CC1)c1c(C#N)cccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1C#N
• InChI: InChI=1S/C18H16N4O3/c1-25-16-10-13(6-7-20-16)18(24)21-8-9-22(17(23)12-21)15-5-3-2-4-14(15)11-19/h2-7,10H,8-9,12H2,1H3
• InChIKey: ZKCNJBFXSXGWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxypyridine-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[4-(2-methoxypyridine-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 2-[4-(2-methoxyisonicotinoyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259712
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9512503
• LogD (pH = 7.4): 0.9512742
• Log P: 0.9512746
• Molar Refractivity: 90.78 cm^3
• Polarizability: 34.079998 Å^3
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.78
• LOG S: -2.58
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 3