4-{4-[1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]phenyl}but-3-yn-1-ol

• ChemBase ID: 649974
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1n(cc(n1)c1ccc(C#CCCO)cc1)C1CC(N(C(C1)(C)C)C)(C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1nnn(c1)C1CC(C)(C)N(C(C1)(C)C)C
• InChI: InChI=1S/C22H30N4O/c1-21(2)14-19(15-22(3,4)25(21)5)26-16-20(23-24-26)18-11-9-17(10-12-18)8-6-7-13-27/h9-12,16,19,27H,7,13-15H2,1-5H3
• InChIKey: PFYXUQAQOOOSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]phenyl}but-3-yn-1-ol
• IUPAC Traditional name: 4-{4-[1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,2,3-triazol-4-yl]phenyl}but-3-yn-1-ol
• Synonyms: 4-{4-[1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]phenyl}but-3-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.595998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0013541079
• LogD (pH = 7.4): 0.7982948
• Log P: 3.4695706
• Molar Refractivity: 118.8505 cm^3
• Polarizability: 43.252686 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.3
• LOG S: -4.54
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5