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

• ChemBase ID: 438257
• Molecular Formular: C19H36N4O
• Molecular Mass: 336.51534
• Monoisotopic Mass: 336.28891179
• SMILES: n1nc(cn1CC1CCN(CCC(CC(C)(C)C)C)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)CCC(CC(C)(C)C)C
• InChI: InChI=1S/C19H36N4O/c1-16(13-19(2,3)4)5-9-22-10-6-17(7-11-22)14-23-15-18(8-12-24)20-21-23/h15-17,24H,5-14H2,1-4H3
• InChIKey: KOARPQVZVIHLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.17
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 14
• H Acceptors: 4
• H Donor: 1
• Log P: 2.95

JChem

• Molar Refractivity: 111.2285 cm^3
• Polarizability: 38.82468 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.524856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28463647
• LogD (pH = 7.4): 0.8211026
• Log P: 3.1458933