2-(1-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 432559
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1nc(cn1CC1CCN(Cc2cc3c(non3)cc2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H22N6O2/c24-8-5-15-12-23(21-18-15)11-13-3-6-22(7-4-13)10-14-1-2-16-17(9-14)20-25-19-16/h1-2,9,12-13,24H,3-8,10-11H2
• InChIKey: JHHCBJMNIFPOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.51
• LOG S: -1.13
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.7791085
• LogD (pH = 7.4): -0.03634845
• Log P: 1.1332675
• Molar Refractivity: 105.27 cm^3
• Polarizability: 36.335426 Å^3
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.524856
• H Acceptors: 6