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

• ChemBase ID: 725510
• Molecular Formular: C16H17N5
• Molecular Mass: 279.33968
• Monoisotopic Mass: 279.14839557
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2nccnc2)CCC1
• Canonical SMILES: c1cnc(cn1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H17N5/c1-2-6-14-13(5-1)19-16(20-14)12-4-3-9-21(11-12)15-10-17-7-8-18-15/h1-2,5-8,10,12H,3-4,9,11H2,(H,19,20)
• InChIKey: HZSPXRLGYDEXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.278112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5650369
• LogD (pH = 7.4): 2.0621595
• Log P: 2.0753348
• Molar Refractivity: 81.4797 cm^3
• Polarizability: 31.99701 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.04
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2