3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide

• ChemBase ID: 367061
• Molecular Formular: C26H32N2O2
• Molecular Mass: 404.54448
• Monoisotopic Mass: 404.24637827
• SMILES: C(=O)(NC1CN(CCCc2ccccc2)CCC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C26H32N2O2/c1-26(2,30)16-15-22-11-6-13-23(19-22)25(29)27-24-14-8-18-28(20-24)17-7-12-21-9-4-3-5-10-21/h3-6,9-11,13,19,24,30H,7-8,12,14,17-18,20H2,1-2H3,(H,27,29)
• InChIKey: HBWXHAVAUFTDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679941
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.501528
• LogD (pH = 7.4): 3.249249
• Log P: 4.3931203
• Molar Refractivity: 120.7368 cm^3
• Polarizability: 46.945988 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.71
• LOG S: -6.55
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8