3-(piperazin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one hydrochloride|3-(piperazin-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one hydrochloride|3-(piperazin-1-yl)-4,5-dihydro-1H-benzo[b]azepin-2(3H...

General Information

Structure

Molecular Formula

C₁₄H₂₀ClN₃O

Molecular Mass

281.7811

Exact Mass

281.12948996

Charge

InChI

InChI=1S/C14H19N3O.ClH/c18-14-13(17-9-7-15-8-10-17)6-5-11-3-1-2-4-12(11)16-14;/h1-4,13,15H,5-10H2,(H,16,18);1H

InChIKey

QIMXKAXTCWNFID-UHFFFAOYSA-N

Canonic Smiles

O=C1Nc2ccccc2CCC1N1CCNCC1.Cl

Isomeric Smiles

C1(=O)Nc2c(CCC1N1CCNCC1)cccc2.Cl

Calculated Properties

JChem

Acid pKa

13.113174

H Acceptors

H Donor

LogD (pH = 5.5)

-1.7678605

LogD (pH = 7.4)

-0.26482305

Log P

1.2629398

Molar Refractivity

72.7613

Polarizability

27.852026

Polar Surface Area

44.37

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-(piperazin-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one hydrochloride

IUPAC Traditional name

3-(piperazin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one hydrochloride

Synonyms

3-(piperazin-1-yl)-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one hydrochloride

Names and Identifiers

Registration numbers

PubChem CID

51051862

PubChem SID

162216741

Registration numbers

Properties

Product Information

Salt Data

HCl

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:122388