N-(2-methoxyethyl)-1-[1-(quinoxalin-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 686082
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)cnc2c1cccc2
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H31N5O2/c1-29-14-10-23-22(28)17-5-4-11-27(16-17)18-8-12-26(13-9-18)21-15-24-19-6-2-3-7-20(19)25-21/h2-3,6-7,15,17-18H,4-5,8-14,16H2,1H3,(H,23,28)
• InChIKey: HNMWWYUROBDESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-[1-(quinoxalin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-[1-(quinoxalin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-1'-quinoxalin-2-yl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.7

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.527587
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7590811
• LogD (pH = 7.4): -0.4752378
• Log P: 1.627162
• Molar Refractivity: 113.6339 cm^3
• Polarizability: 44.942116 Å^3
• Polar Surface Area: 70.59 Å^2