CAS 469-79-4|ketobemidone|Ketorax|Ketogae|1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one|Ketobemidone|Cliradoe|Cymidoe|Ketobemidone|1-[4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl]-1-propano...

General Information

Structure

Molecular Formula

C₁₅H₂₁NO₂

Molecular Mass

247.33274

Exact Mass

247.15722892

Charge

InChI

InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3

InChIKey

ALFGKMXHOUSVAD-UHFFFAOYSA-N

Canonic Smiles

CCC(=O)C1(CCN(CC1)C)c1cccc(c1)O

Isomeric Smiles

O=C(C1(c2cccc(O)c2)CCN(C)CC1)CC

Calculated Properties

JChem

Acid pKa

9.440829

H Acceptors

H Donor

LogD (pH = 5.5)

0.12300116

LogD (pH = 7.4)

1.8908951

Log P

2.4890444

Molar Refractivity

73.1249

Polarizability

28.375544

Polar Surface Area

40.54

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

ketobemidone

Synonyms

KetoraxKetogaeKetobemidoneCliradoeCymidoeKetobemidone1-[4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl]-1-propanoneK 47104-(m-Hydroxyphenyl)-1-methyl-4-piperidyl Ethyl Ketone1-[4-(3-Hydroxyphenyl)-1-methyl-4-piperidinyl]-1-propanoneCiba 7115CetobemidoneCliradoneA 21 LundbeckNSC 117863

IUPAC name

1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one

Names and Identifiers

Registration numbers

KEGG ID

CAS Number

Chemspider ID

Wikipedia Title