2-methyl-4-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)but-3-yn-2-ol

• ChemBase ID: 864653
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1c(onc1CC1CCN(CC1)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H25N3O2/c1-20(2,24)11-8-15-4-6-17(7-5-15)19-21-18(22-25-19)14-16-9-12-23(3)13-10-16/h4-7,16,24H,9-10,12-14H2,1-3H3
• InChIKey: ADHYZTNHJMQGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)but-3-yn-2-ol
• Synonyms: 2-methyl-4-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)but-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0050996863
• LogD (pH = 7.4): 1.7021961
• Log P: 3.1685276
• Molar Refractivity: 108.2063 cm^3
• Polarizability: 38.042393 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -3.77
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5