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

• ChemBase ID: 413184
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(nnc[nH]1)C1CN(Cc2ccc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCCC(C1)c1nnc[nH]1)(O)C
• InChI: InChI=1S/C19H24N4O/c1-19(2,24)10-9-15-5-7-16(8-6-15)12-23-11-3-4-17(13-23)18-20-14-21-22-18/h5-8,14,17,24H,3-4,11-13H2,1-2H3,(H,20,21,22)
• InChIKey: JCHQIKDQHQNTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.676742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3237303
• LogD (pH = 7.4): 0.33718684
• Log P: 1.6724832
• Molar Refractivity: 95.3594 cm^3
• Polarizability: 36.341644 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -2.44
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5