ChemFOnt: Showing chemical card for 4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one (CFc000158681)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:46:10 UTC

Chemfont ID

CFc000158681

Molecule Identification

Common Name

4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one

Definition

4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₉NO₃

Average Molecular Weight

249.31

Monoisotopic Molecular Weight

249.136493476

IUPAC Name

4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one

Traditional Name

4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

CN1CCCCC1CC(=O)C1(O)C=CC(=O)C=C1

InChI Identifier

InChI=1S/C14H19NO3/c1-15-9-3-2-4-11(15)10-13(17)14(18)7-5-12(16)6-8-14/h5-8,11,18H,2-4,9-10H2,1H3

InChI Key

BZPDFGFVOYLXSB-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.79 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.48	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	7.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.41 m³·mol⁻¹	ChemAxon
Polarizability	26.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0178273

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one (CFc000158681)

MOL for CFc000158681 (4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one)

3D MOL for CFc000158681 (4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one)

3D SDF for CFc000158681 (4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one)

3D-SDF for CFc000158681 (4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one)

PDB for CFc000158681 (4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one)

3D PDB for CFc000158681 (4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one)

SMILES for CFc000158681 (4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one)

INCHI for CFc000158681 (4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one)

Structure for CFc000158681 (4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one)

3D Structure for CFc000158681 (4-hydroxy-4-[2-(1-methylpiperidin-2-yl)acetyl]cyclohexa-2,5-dien-1-one)