1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one|1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone|1'-Acetyl-3,5,6,7-tetrahydrospi...

General Information

Structure

Molecular Formula

C₁₂H₁₈N₄O

Molecular Mass

234.29752

Exact Mass

234.14806122

Charge

InChI

InChI=1S/C12H18N4O/c1-9(17)16-6-3-12(4-7-16)11-10(2-5-15-12)13-8-14-11/h8,15H,2-7H2,1H3,(H,13,14)

InChIKey

SUFIBPJTUVGMDL-UHFFFAOYSA-N

Canonic Smiles

CC(=O)N1CCC2(CC1)NCCc1c2[nH]cn1

Isomeric Smiles

c12C3(NCCc1nc[nH]2)CCN(C(=O)C)CC3

Calculated Properties

JChem

Acid pKa

13.588114

H Acceptors

H Donor

LogD (pH = 5.5)

-4.317523

LogD (pH = 7.4)

-2.5314713

Log P

-1.4196931

Molar Refractivity

64.482

Polarizability

24.923904

Polar Surface Area

61.02

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

IUPAC Traditional name

1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone

Synonyms

1'-Acetyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]-pyridine-4,4'-piperidine]1-(3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethanone

Names and Identifiers

Registration numbers

PubChem CID

12397504

PubChem SID

162064384

MDL Number

MFCD09749717

Registration numbers

Properties

Safety Information

TSCA Listed

false

Storage Warning

IRRITANT

MSDS Link

Download link

Product Information

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• IUPAC Traditional name

• Synonyms

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

Properties

• Safety Information

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:59621