3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol

C25H31N3O3 — CID 132772135

IUPAC3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol
SMILESOC1(COc2ccccc2)CCCN(Cc2ccc(OCCCn3cccn3)cc2)C1
InChIInChI=1S/C25H31N3O3/c29-25(21-31-23-7-2-1-3-8-23)13-4-15-27(20-25)19-22-9-11-24(12-10-22)30-18-6-17-28-16-5-14-26-28/h1-3,5,7-12,14,16,29H,4,6,13,15,17-21H2
InChIKeyQKGYBCGCLYKRQT-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.76
Rot. Bonds10

About 3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol

3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol (PubChem CID 132772135) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol
PubChem CID132772135
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol
SMILESOC1(COc2ccccc2)CCCN(Cc2ccc(OCCCn3cccn3)cc2)C1
InChIInChI=1S/C25H31N3O3/c29-25(21-31-23-7-2-1-3-8-23)13-4-15-27(20-25)19-22-9-11-24(12-10-22)30-18-6-17-28-16-5-14-26-28/h1-3,5,7-12,14,16,29H,4,6,13,15,17-21H2
InChIKeyQKGYBCGCLYKRQT-UHFFFAOYSA-N
XLogP3.76
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one
CID 132767606
6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773420
3-(phenoxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
CID 132776861
(3R)-3-[(4-phenylpiperazin-1-yl)methyl]-1-[[4-(2-pyrazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129459942
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132780891
1-(3-phenoxypropyl)pyrazole
CID 55028379
1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132767617
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(3-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol
CID 132768212
1-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3-(phenoxymethyl)piperidin-3-ol
CID 132766921
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132768414
4-[(4-methylphenoxy)methyl]-1-[[3-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132767629
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol
CID 155992351

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol?
The IUPAC name of 3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol (CID 132772135) is 3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol.
What is the SMILES notation for 3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol?
The canonical SMILES for 3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol is OC1(COc2ccccc2)CCCN(Cc2ccc(OCCCn3cccn3)cc2)C1.
What is the InChIKey of 3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol?
The InChIKey is QKGYBCGCLYKRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-25(21-31-23-7-2-1-3-8-23)13-4-15-27(20-25)19-22-9-11-24(12-10-22)30-18-6-17-28-16-5-14-26-28/h1-3,5,7-12,14,16,29H,4,6,13,15,17-21H2.
What are the key properties of 3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol?
3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol has a molecular weight of 421.54 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol is sourced from PubChem (CID 132772135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).