1,1-diphenyl-4-(piperidin-1-yl)but-2-yn-1-ol

• ChemBase ID: 179857
• Molecular Formular: C21H23NO
• Molecular Mass: 305.41342
• Monoisotopic Mass: 305.17796436
• SMILES: C(C#CCN1CCCCC1)(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)C#CCN1CCCCC1
• InChI: InChI=1S/C21H23NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-9,16-18H2
• InChIKey: MGWAMKURIHGGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diphenyl-4-(piperidin-1-yl)but-2-yn-1-ol
• IUPAC Traditional name: 1,1-diphenyl-4-(piperidin-1-yl)but-2-yn-1-ol
• Synonyms: 1,1-Diphenyl-4-piperidinyl-2-butyn-1-ol; Dipheridine; Diferidin

Database IDs

• CAS Number: 972-04-3
• PubChem SID: 164235767
• PubChem CID: 120501

CALCULATED PROPERTIES

• Acid pKa: 11.839019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9746122
• LogD (pH = 7.4): 3.6682153
• Log P: 4.11804
• Molar Refractivity: 95.9718 cm^3
• Polarizability: 36.861664 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Parasympatholytic

Product Information

• Application(s): Anticholinergic; Antihypertensive agent

REFERENCES

• Gautier, J.A. et al., Bull. Soc. Chim. Fr., 1964, 2145, (synth)
• Razumova, M.A. et al., Farmakol. Toksikol. (Moscow), 1965, 28, 153, (pharmacol)
• Gautier, J.A. et al., Med. Pharmacol. Exp., 1965, 13, 325, (pharmacol)
• Libman, N.M. et al., Khim.-Farm. Zh., 1967, 1, 31, (synth