N1-(2,3-dimethylquinoxalin-6-yl)-N3,N3-diethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 720724
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(N1CC(C(=O)N(CC)CC)CCC1)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Nc1ccc2c(c1)nc(c(n2)C)C)CC
• InChI: InChI=1S/C21H29N5O2/c1-5-25(6-2)20(27)16-8-7-11-26(13-16)21(28)24-17-9-10-18-19(12-17)23-15(4)14(3)22-18/h9-10,12,16H,5-8,11,13H2,1-4H3,(H,24,28)
• InChIKey: YTNLSLZMXWBJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(2,3-dimethylquinoxalin-6-yl)-N3,N3-diethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-(2,3-dimethylquinoxalin-6-yl)-N3,N3-diethylpiperidine-1,3-dicarboxamide
• Synonyms: N~1~-(2,3-dimethylquinoxalin-6-yl)-N~3~,N~3~-diethylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.121286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4961509
• LogD (pH = 7.4): 1.4963756
• Log P: 1.4963793
• Molar Refractivity: 109.3072 cm^3
• Polarizability: 42.647038 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.13
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4