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

• ChemBase ID: 468184
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(n2nnc(c2)CC(O)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)c1nnnn1c1ccccc1)O
• InChI: InChI=1S/C17H22N8O/c1-13(26)11-14-12-24(21-18-14)15-7-9-23(10-8-15)17-19-20-22-25(17)16-5-3-2-4-6-16/h2-6,12-13,15,26H,7-11H2,1H3
• InChIKey: OUUJGPGTEVAGPY-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}propan-2-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}propan-2-ol
• Synonyms: 1-{1-[1-(1-phenyl-1H-tetrazol-5-yl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265015
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6275365
• LogD (pH = 7.4): 1.6275406
• Log P: 1.6275406
• Molar Refractivity: 111.0881 cm^3
• Polarizability: 36.807304 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -2.09
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 5