4-hydroxy-2-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}quinoline-6-carboxamide

• ChemBase ID: 410303
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c12c(nc(cc2O)CN2CCN(c3ccncc3)CC2)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H21N5O2/c21-20(27)14-1-2-18-17(11-14)19(26)12-15(23-18)13-24-7-9-25(10-8-24)16-3-5-22-6-4-16/h1-6,11-12H,7-10,13H2,(H2,21,27)(H,23,26)
• InChIKey: JPYKBASHFXPLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}quinoline-6-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}quinoline-6-carboxamide
• Synonyms: 4-hydroxy-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.64794
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.42144594
• LogD (pH = 7.4): 0.3621775
• Log P: 0.9674779
• Molar Refractivity: 103.4508 cm^3
• Polarizability: 40.21154 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.8
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4