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

• ChemBase ID: 763651
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O4/c23-8-5-15-11-22(20-19-15)10-13-3-6-21(7-4-13)18(24)14-1-2-16-17(9-14)26-12-25-16/h1-2,9,11,13,23H,3-8,10,12H2
• InChIKey: SCHVQXNMUHRKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524856
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7630698
• LogD (pH = 7.4): 0.763074
• Log P: 0.76307404
• Molar Refractivity: 105.2892 cm^3
• Polarizability: 35.69704 Å^3
• Polar Surface Area: 89.71 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: -0.67
• LOG S: -2.55
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 5