5-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}quinoxaline

• ChemBase ID: 383142
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: C(=O)(C1CN(Cc2c3nccnc3ccc2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C22H21N3O3/c26-22(15-6-7-19-20(11-15)28-14-27-19)17-4-2-10-25(13-17)12-16-3-1-5-18-21(16)24-9-8-23-18/h1,3,5-9,11,17H,2,4,10,12-14H2
• InChIKey: IUDLOCVLFCDUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}quinoxaline
• IUPAC Traditional name: 5-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}quinoxaline
• Synonyms: 1,3-benzodioxol-5-yl[1-(5-quinoxalinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497196
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.23665017
• LogD (pH = 7.4): 2.010518
• Log P: 2.8469658
• Molar Refractivity: 103.805 cm^3
• Polarizability: 41.852936 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.08
• LOG S: -2.06
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4