2-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 395199
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2nccnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1cnccn1
• InChI: InChI=1S/C17H17N5O/c23-17(15-10-18-7-8-19-15)22-9-3-4-12(11-22)16-20-13-5-1-2-6-14(13)21-16/h1-2,5-8,10,12H,3-4,9,11H2,(H,20,21)
• InChIKey: YFLXZWGVQXHQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-[1-(2-pyrazinylcarbonyl)-3-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8580979
• LogD (pH = 7.4): 1.0534294
• Log P: 1.0566763
• Molar Refractivity: 85.2374 cm^3
• Polarizability: 33.76211 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: 0.71
• LOG S: -2.05
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2