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

• ChemBase ID: 529897
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2c3nccnc3ccc2)CC1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H21N5O/c1-14-4-2-7-18-19(14)26-21(25-18)15-8-12-27(13-9-15)22(28)16-5-3-6-17-20(16)24-11-10-23-17/h2-7,10-11,15H,8-9,12-13H2,1H3,(H,25,26)
• InChIKey: QGMRYEQOKGWEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4340672
• LogD (pH = 7.4): 2.7822945
• Log P: 2.7895172
• Molar Refractivity: 106.5108 cm^3
• Polarizability: 43.082195 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: 1.0
• LOG S: -3.87
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2