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

• ChemBase ID: 744657
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2c3nccnc3ccc2)CCC1
• Canonical SMILES: C1CC(CN(C1)Cc1cccc2c1nccn2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N5/c1-2-8-19-18(7-1)25-21(26-19)13-16-5-4-12-27(14-16)15-17-6-3-9-20-22(17)24-11-10-23-20/h1-3,6-11,16H,4-5,12-15H2,(H,25,26)
• InChIKey: LIDILUUWTVWVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}quinoxaline
• IUPAC Traditional name: 5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}quinoxaline
• Synonyms: 5-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]methyl}quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.51783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6820716
• LogD (pH = 7.4): 1.1174203
• Log P: 3.1860554
• Molar Refractivity: 105.6386 cm^3
• Polarizability: 43.68558 Å^3
• Polar Surface Area: 57.7 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: 2.88
• LOG S: -4.37
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4