1-(3-chlorophenyl)-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one

• ChemBase ID: 693204
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: N1(C(=O)CN(C(=O)c2cc(ncc2)NC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H17ClN4O2/c1-19-15-9-12(5-6-20-15)17(24)21-7-8-22(16(23)11-21)14-4-2-3-13(18)10-14/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)
• InChIKey: MSJXOQKSWIAMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-[2-(methylamino)isonicotinoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2439989
• LogD (pH = 7.4): 1.3284731
• Log P: 1.3296725
• Molar Refractivity: 93.5938 cm^3
• Polarizability: 34.58167 Å^3
• Polar Surface Area: 65.54 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: 1.32
• LOG S: -2.84
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3