N-(3-{1-[4-(3,4-Difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamide

HCID 16756754

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Grundinformationen

CAS: 487051-12-7
Standard-SMILES: Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1
InChIKey: VMLZFUVIKCGATC-UHFFFAOYSA-N
Summenformel: C29H32F2N2O2
Durchschnittliche Molmasse: 478,6 g/mol
Monoisotopische Masse: 478,24318459

Namen und Bezeichner

Bevorzugter Name: N-(3-{1-[4-(3,4-Difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamide
IUPAC: N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
Englischer Name: N-[3-[1-[[4-(3,4-Difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methylpropanamidehydrochloride
Summenformel: C29H32F2N2O2
Molmasse: 478.57

Namen und Synonyme

SNAP-94847SNAP 94847487051-12-7N-(3-{1-[4-(3,4-DIFLUOROPHENOXY)BENZYL]-4-PIPERIDINYL}-4-METHYLPHENYL)-2-METHYLPROPANAMIDECHEMBL242004A1D6TN-(3-(1-(4-(3,4-difluorophenoxy)benzyl)piperidin-4-yl)-4-methylphenyl)isobutyramideN-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamideSNAP94847N-(3-{1-[4-(3,4-DIFLUOROPHENOXY)BENZYL]-4-PIPERIDINYL)-4-METHYLPHENYL)-2-METHYLPROPANAMIDESNAP-94847 hydrochlorideorb1689891

Weitere Namen anzeigen

SNAP-94847 >=98% (HPLC)SNAP 94847 hydrochlorideN-[3-(1-{[4-(3,4-difluorophenoxy)phenyl]methyl}piperidin-4-yl)-4-methylphenyl]-2-methylpropanamideN-[3-[1-[[4-(3,4-Difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methyl-propanamidePropanamide, N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methyl-N-[3-[1-[[4-(3,4-Difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methylpropanamidehydrochloride

SCHEMBL5660385SCHEMBL29766907VMLZFUVIKCGATC-UHFFFAOYSA-NDTXSID401028550EX-A3089BDBM50219053ZB1571AKOS040758743

Datenbank-Bezeichner

CAS: 487051-12-7
PubChem CID: 16756754
DTXSID: DTXSID401028550
ChEMBL: CHEMBL242004
EC Number: 803-839-8
Nikkaji: J2.917.196C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 6,3
Polarare Oberfläche (TPSA): 41,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 7
Schwere Atome: 35
Formalladung: 0
Komplexität: 661

Physikochemische Eigenschaften

storage temp.: Desiccate at RT
Löslichkeit: 20 mg/mL, · DMSO: soluble20mg/mL, clear
Aggregatzustand: powder
Farbe: white to beige
InChIKey: DEDUDFNRQKUBRH-UHFFFAOYSA-N
SMILES: Fc1c(ccc(c1)Oc2ccc(cc2)CN3CCC(CC3)c4c(ccc(c4)NC(=O)C(C)C)C)F.Cl

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.