N3-methyl-N3-(quinoxalin-2-ylmethyl)piperidine-1,3-dicarboxamide

• ChemBase ID: 595998
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C17H21N5O2/c1-21(16(23)12-5-4-8-22(10-12)17(18)24)11-13-9-19-14-6-2-3-7-15(14)20-13/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H2,18,24)
• InChIKey: JNYIXQDKQNEAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-methyl-N3-(quinoxalin-2-ylmethyl)piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-methyl-N3-(quinoxalin-2-ylmethyl)piperidine-1,3-dicarboxamide
• Synonyms: N~3~-methyl-N~3~-(2-quinoxalinylmethyl)-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.531976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08469467
• LogD (pH = 7.4): 0.08472309
• Log P: 0.08472346
• Molar Refractivity: 88.2623 cm^3
• Polarizability: 35.449913 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.09
• LOG S: -1.97
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3