5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]quinoxaline

• ChemBase ID: 728098
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2c3nccnc3ccc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H21N5O/c1-14-5-2-9-18-19(14)26-21(25-18)15-6-4-12-27(13-15)22(28)16-7-3-8-17-20(16)24-11-10-23-17/h2-3,5,7-11,15H,4,6,12-13H2,1H3,(H,25,26)
• InChIKey: MOJICPMILCBMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6036916
• LogD (pH = 7.4): 2.938619
• Log P: 2.9454248
• Molar Refractivity: 106.3568 cm^3
• Polarizability: 43.082115 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -3.92
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2