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

• ChemBase ID: 498962
• Molecular Formular: C16H30N4O
• Molecular Mass: 294.4356
• Monoisotopic Mass: 294.2419616
• SMILES: n1nc(cn1CC1CN(CCC(C)(C)C)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)CCC(C)(C)C
• InChI: InChI=1S/C16H30N4O/c1-16(2,3)7-9-19-8-4-5-14(11-19)12-20-13-15(6-10-21)17-18-20/h13-14,21H,4-12H2,1-3H3
• InChIKey: USEHZMXLYJLMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4691111
• LogD (pH = 7.4): -0.7973622
• Log P: 2.0112936
• Molar Refractivity: 97.3791 cm^3
• Polarizability: 33.298935 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -1.98
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 11