3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase ID: 733918
• Molecular Formular: C26H32N2O2
• Molecular Mass: 404.54448
• Monoisotopic Mass: 404.24637827
• SMILES: C(=O)(N(C1CN(CCc2ccccc2)CCC1)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C26H32N2O2/c1-26(2,30)16-14-22-11-7-12-23(19-22)25(29)27(3)24-13-8-17-28(20-24)18-15-21-9-5-4-6-10-21/h4-7,9-12,19,24,30H,8,13,15,17-18,20H2,1-3H3
• InChIKey: PCXHMUYZSZBHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• Synonyms: 3-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2910194
• LogD (pH = 7.4): 3.0410302
• Log P: 4.1722274
• Molar Refractivity: 121.0325 cm^3
• Polarizability: 46.945 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -6.14
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7