5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}quinoxaline

• ChemBase ID: 765187
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2c3nccnc3ccc2)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C22H23N5/c1-15-5-2-9-19-20(15)26-22(25-19)17-7-4-12-27(14-17)13-16-6-3-8-18-21(16)24-11-10-23-18/h2-3,5-6,8-11,17H,4,7,12-14H2,1H3,(H,25,26)
• InChIKey: NFWBNCKYEPREAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}quinoxaline
• IUPAC Traditional name: 5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}quinoxaline
• Synonyms: 5-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.760111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.106659934
• LogD (pH = 7.4): 1.6625642
• Log P: 3.588829
• Molar Refractivity: 106.0277 cm^3
• Polarizability: 43.60325 Å^3
• Polar Surface Area: 57.7 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: 3.18
• LOG S: -4.62
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3