4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol

C22H25ClN2O2 — CID 155547355

IUPAC4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(OCC2(Cc3cccc(Cl)c3)CCCNC2)cn1
InChIInChI=1S/C22H25ClN2O2/c23-19-6-3-5-18(13-19)14-22(10-4-11-24-16-22)17-27-21-9-8-20(25-15-21)7-1-2-12-26/h3,5-6,8-9,13,15,24,26H,2,4,10-12,14,16-17H2
InChIKeyKVFPOMUPXTUTOY-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.46
Rot. Bonds6

About 4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol

4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol (PubChem CID 155547355) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol
PubChem CID155547355
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(OCC2(Cc3cccc(Cl)c3)CCCNC2)cn1
InChIInChI=1S/C22H25ClN2O2/c23-19-6-3-5-18(13-19)14-22(10-4-11-24-16-22)17-27-21-9-8-20(25-15-21)7-1-2-12-26/h3,5-6,8-9,13,15,24,26H,2,4,10-12,14,16-17H2
InChIKeyKVFPOMUPXTUTOY-UHFFFAOYSA-N
XLogP3.46
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol?
The IUPAC name of 4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol (CID 155547355) is 4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol is OCCC#Cc1ccc(OCC2(Cc3cccc(Cl)c3)CCCNC2)cn1.
What is the InChIKey of 4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol?
The InChIKey is KVFPOMUPXTUTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c23-19-6-3-5-18(13-19)14-22(10-4-11-24-16-22)17-27-21-9-8-20(25-15-21)7-1-2-12-26/h3,5-6,8-9,13,15,24,26H,2,4,10-12,14,16-17H2.
What are the key properties of 4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol?
4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol has a molecular weight of 384.91 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-[(3-chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol is sourced from PubChem (CID 155547355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).