N-(pyridin-3-ylmethyl)-4-(quinoxalin-2-yl)piperazine-2-carboxamide

• ChemBase ID: 826319
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: N1(c2nc3c(nc2)cccc3)CC(C(=O)NCc2cnccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)c1cnc2c(n1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C19H20N6O/c26-19(23-11-14-4-3-7-20-10-14)17-13-25(9-8-21-17)18-12-22-15-5-1-2-6-16(15)24-18/h1-7,10,12,17,21H,8-9,11,13H2,(H,23,26)
• InChIKey: VVJKENJOYBMRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-4-(quinoxalin-2-yl)piperazine-2-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-4-(quinoxalin-2-yl)piperazine-2-carboxamide
• Synonyms: N-(3-pyridinylmethyl)-4-(2-quinoxalinyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826028
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7845209
• LogD (pH = 7.4): 0.82458514
• Log P: 1.0791252
• Molar Refractivity: 97.9524 cm^3
• Polarizability: 38.94049 Å^3
• Polar Surface Area: 83.04 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: -0.89
• LOG S: -0.99
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 4