N-(2,3-dimethylquinoxalin-6-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 355070
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H23N5O/c1-14-15(2)24-19-12-17(8-9-18(19)23-14)25-21(27)26-11-4-3-7-20(26)16-6-5-10-22-13-16/h5-6,8-10,12-13,20H,3-4,7,11H2,1-2H3,(H,25,27)
• InChIKey: JVSLXYFMLFAQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylquinoxalin-6-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,3-dimethylquinoxalin-6-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• Synonyms: N-(2,3-dimethylquinoxalin-6-yl)-2-pyridin-3-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2614865
• LogD (pH = 7.4): 2.3293133
• Log P: 2.3302696
• Molar Refractivity: 104.2344 cm^3
• Polarizability: 40.931908 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.073347

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -3.06
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 2