1-methyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 683913
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(C(=O)N2CCN(c3ccncc3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C16H18N4O2/c1-18-12-13(2-3-15(18)21)16(22)20-10-8-19(9-11-20)14-4-6-17-7-5-14/h2-7,12H,8-11H2,1H3
• InChIKey: XQUQYBKZLWUPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-methyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyridin-2-one
• Synonyms: 1-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.146363
• LogD (pH = 7.4): -0.9980525
• Log P: -0.16343129
• Molar Refractivity: 84.9485 cm^3
• Polarizability: 31.31171 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.91
• LOG S: -1.91
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2