1-{1-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase ID: 490255
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(n2nnc(c2)C(O)C)CC1
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)c1nnnn1c1ccccc1)O
• InChI: InChI=1S/C16H20N8O/c1-12(25)15-11-23(20-17-15)13-7-9-22(10-8-13)16-18-19-21-24(16)14-5-3-2-4-6-14/h2-6,11-13,25H,7-10H2,1H3
• InChIKey: IMJVULYMLGBABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 1-{1-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 1-{1-[1-(1-phenyl-1H-tetrazol-5-yl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81668
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.542716
• LogD (pH = 7.4): 1.5427169
• Log P: 1.5427171
• Molar Refractivity: 106.4638 cm^3
• Polarizability: 35.043358 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.36
• LOG S: -1.99
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 4