2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]quinoxaline

• ChemBase ID: 684509
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(c2nc3c(nc2)cccc3)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-27-19-10-9-15(12-20(19)28-2)22(26)16-6-5-11-25(14-16)21-13-23-17-7-3-4-8-18(17)24-21/h3-4,7-10,12-13,16H,5-6,11,14H2,1-2H3
• InChIKey: RLKPUWXRWXMIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]quinoxaline
• IUPAC Traditional name: 2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]quinoxaline
• Synonyms: (3,4-dimethoxyphenyl)(1-quinoxalin-2-ylpiperidin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.311024
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.668851
• LogD (pH = 7.4): 3.6694863
• Log P: 3.6694944
• Molar Refractivity: 107.1639 cm^3
• Polarizability: 42.19317 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.78
• LOG S: -4.33
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5