4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol

C22H25NO — CID 10663440

IUPAC4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol
SMILESOc1ccc(CC2CCN(CCC#Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25NO/c24-22-11-9-20(10-12-22)18-21-13-16-23(17-14-21)15-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-12,21,24H,5,13-18H2
InChIKeyRIJGXYIRUNBEJG-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.09
Rot. Bonds4

About 4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol

4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol (PubChem CID 10663440) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol
PubChem CID10663440
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol
SMILESOc1ccc(CC2CCN(CCC#Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25NO/c24-22-11-9-20(10-12-22)18-21-13-16-23(17-14-21)15-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-12,21,24H,5,13-18H2
InChIKeyRIJGXYIRUNBEJG-UHFFFAOYSA-N
XLogP4.09
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol?
The IUPAC name of 4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol (CID 10663440) is 4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol.
What is the SMILES notation for 4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol?
The canonical SMILES for 4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol is Oc1ccc(CC2CCN(CCC#Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol?
The InChIKey is RIJGXYIRUNBEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c24-22-11-9-20(10-12-22)18-21-13-16-23(17-14-21)15-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-12,21,24H,5,13-18H2.
What are the key properties of 4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol?
4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol has a molecular weight of 319.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-phenylbut-3-ynyl)piperidin-4-yl]methyl]phenol is sourced from PubChem (CID 10663440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).