(4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone

C21H21NO3 — CID 56587929

IUPAC(4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccc(C#CCOc2ccccc2)cc1)N1CCC(O)CC1
InChIInChI=1S/C21H21NO3/c23-19-12-14-22(15-13-19)21(24)18-10-8-17(9-11-18)5-4-16-25-20-6-2-1-3-7-20/h1-3,6-11,19,23H,12-16H2
InChIKeyJBRDMEMTUAAOGD-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.71
Rot. Bonds3

About (4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone

(4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone (PubChem CID 56587929) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone
PubChem CID56587929
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccc(C#CCOc2ccccc2)cc1)N1CCC(O)CC1
InChIInChI=1S/C21H21NO3/c23-19-12-14-22(15-13-19)21(24)18-10-8-17(9-11-18)5-4-16-25-20-6-2-1-3-7-20/h1-3,6-11,19,23H,12-16H2
InChIKeyJBRDMEMTUAAOGD-UHFFFAOYSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-cyclopentylprop-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338966
(4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 53338976
[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 55132342
[4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338955
1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-yn-1-one
CID 43502658
1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid
CID 119166204
(4-hydroxypiperidin-1-yl)-[3-(phenoxymethyl)furan-2-yl]methanone
CID 110883944
[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338967
[4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338962
[4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338949
(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane
CID 142516094
[4-(phenoxymethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638786

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone (CID 56587929) is (4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone is O=C(c1ccc(C#CCOc2ccccc2)cc1)N1CCC(O)CC1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone?
The InChIKey is JBRDMEMTUAAOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c23-19-12-14-22(15-13-19)21(24)18-10-8-17(9-11-18)5-4-16-25-20-6-2-1-3-7-20/h1-3,6-11,19,23H,12-16H2.
What are the key properties of (4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone?
(4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone has a molecular weight of 335.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 56587929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).