4-(2-aminopyridine-4-carbonyl)-1-phenylpiperazin-2-one

• ChemBase ID: 541382
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C16H16N4O2/c17-14-10-12(6-7-18-14)16(22)19-8-9-20(15(21)11-19)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H2,17,18)
• InChIKey: KUKIHHUKUVTTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopyridine-4-carbonyl)-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-(2-aminopyridine-4-carbonyl)-1-phenylpiperazin-2-one
• Synonyms: 4-(2-aminoisonicotinoyl)-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30698273
• LogD (pH = 7.4): 0.42222014
• Log P: 0.42392373
• Molar Refractivity: 83.2956 cm^3
• Polarizability: 30.844923 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.1
• LOG S: -2.76
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2