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968-63-8 molecular structure
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1,1-diphenyl-4-(pyrrolidin-1-yl)but-2-yn-1-ol

ChemBase ID: 179858
Molecular Formular: C20H21NO
Molecular Mass: 291.38684
Monoisotopic Mass: 291.1623143
SMILES and InChIs

SMILES:
C(C#CCN1CCCC1)(c1ccccc1)(c1ccccc1)O
Canonical SMILES:
OC(c1ccccc1)(c1ccccc1)C#CCN1CCCC1
InChI:
InChI=1S/C20H21NO/c22-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21/h1-6,10-13,22H,7-8,15-17H2
InChIKey:
LWPXJPFOEPMIRG-UHFFFAOYSA-N

Cite this record

CBID:179858 http://www.chembase.cn/molecule-179858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1-diphenyl-4-(pyrrolidin-1-yl)but-2-yn-1-ol
IUPAC Traditional name
1,1-diphenyl-4-(pyrrolidin-1-yl)but-2-yn-1-ol
Synonyms
alpha-Phenyl-alpha-[3-(1-pyrrolidinyl)-1-propynyl]benzenemethanol; 1,1-Diphenyl-4-(1-pyrrolidinyl)-2-butyn-1-ol; Azulone
Butinoline
CAS Number
968-63-8
PubChem SID
164235768
PubChem CID
68943

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 68943 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.839031  H Acceptors
H Donor LogD (pH = 5.5) 1.4137809 
LogD (pH = 7.4) 3.1403835  Log P 3.6734712 
Molar Refractivity 91.3708 cm3 Polarizability 35.01497 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Parasympatholytic expand Show data source
Application(s)
Anticholinergic expand Show data source
Antiinflammatory agent expand Show data source
Antispasmodic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kuhnert-Brandstaetter, M. et al., Sci. Pharm., 1974, 42, 150, (props)
  • • Aparicio, L., Arch. Int. Pharmacodyn. Ther., 1977, 227, 130, (pharmacol)
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 1345
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PATENTS

PATENTS

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INTERNET

INTERNET

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