3-[({[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase ID: 842286
• Molecular Formular: C13H19N7O
• Molecular Mass: 289.33626
• Monoisotopic Mass: 289.16510826
• SMILES: c1(nc([nH]n1)CNCC1(O)CNCCC1)c1nccnc1
• Canonical SMILES: OC1(CNCc2[nH]nc(n2)c2cnccn2)CCCNC1
• InChI: InChI=1S/C13H19N7O/c21-13(2-1-3-15-8-13)9-16-7-11-18-12(20-19-11)10-6-14-4-5-17-10/h4-6,15-16,21H,1-3,7-9H2,(H,18,19,20)
• InChIKey: BFHXZENPQSPELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC Traditional name: 3-[({[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}amino)methyl]piperidin-3-ol
• Synonyms: 3-({[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]amino}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.247689
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.258502
• LogD (pH = 7.4): -3.5345726
• Log P: -2.7212553
• Molar Refractivity: 88.3373 cm^3
• Polarizability: 30.599255 Å^3
• Polar Surface Area: 111.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: -0.91
• LOG S: -0.84
• Polar Surface Area: 111.64 Å^2
• Rotatable Bonds: 5