1'-(Phenylmethyl)-(1,4'-bipiperidine)-4'-carbonitrile

HCID 2733434CAS 84254-97-7

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Grundinformationen

Standard-SMILES: N#CC1(N2CCCCC2)CCN(Cc2ccccc2)CC1
InChIKey: XXZATAXHOSMHKY-UHFFFAOYSA-N
Summenformel: C18H25N3
Durchschnittliche Molmasse: 283,4 g/mol
Monoisotopische Masse: 283,2048478

Namen und Bezeichner

Bevorzugter Name: 1'-(Phenylmethyl)-(1,4'-bipiperidine)-4'-carbonitrile
IUPAC: 1-benzyl-4-piperidin-1-ylpiperidine-4-carbonitrile
Englischer Name: N-Benzyl-4-cyano-4-(1-piperidino)-piperidine, 98
Summenformel: C18H25N3
Molmasse: 283.41

Namen und Synonyme

84254-97-71'-(Phenylmethyl)-(1,4'-bipiperidine)-4'-carbonitrileEINECS 282-544-01'-(Phenylmethyl)-[1,4'-bipiperidine]-4'-carbonitrileDTXSID80233172RefChem:408789DTXCID80155663282-544-01'-benzyl-[1,4'-bipiperidine]-4'-carbonitrile1'-Benzyl-1,4'-bipiperidine-4'-carbonitrile1-benzyl-4-piperidin-1-ylpiperidine-4-carbonitrileMFCD00800635

Weitere Namen anzeigen

1-Benzyl-4-piperidino-4-piperidinecarbonitrile[1,4'-Bipiperidine]-4'-carbonitrile, 1'-(phenylmethyl)-1′-Benzyl-1,4′-bipiperidine-4′-carbonitrile, CAS 84254-97-7N-Benzyl-4-cyano-4-(1-piperidino)-piperidine1'-(Phenylmethyl)-(1,4'-bipiperidine)-4'-carbonitrile

N-Benzyl-4-cyano-4-(1-piperidino)-piperidine1-benzyl-4-(1-piperidyl)piperidine-4-carbonitrileSCHEMBL4031096N-BENZYL-4-CYANO-4-(1-PIPERIDINO)-PIPERIDINE, 98STL567666AKOS009986594AS-81830CS-0114788

Datenbank-Bezeichner

CAS: 84254-97-7
PubChem CID: 2733434
DTXSID: DTXSID80233172
EC Number: 282-544-0
Nikkaji: J23.954B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 30,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 21
Formalladung: 0
Komplexität: 363

Physikochemische Eigenschaften

Schmelzpunkt: 103 · 103-106°C
Siedepunkt: 415.96 °C · 415.96°C (rough estimate)
Dichte: 0.9805 · 0.9805 (rough estimate)
Dampfdruck: 0 · 0-0Pa at 20-25℃
Brechungsindex: 1.548 · 1.5480 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 6.7 · 6.70±0.10(Predicted)
Farbe: White to Off-White
LogP: 2 at · 2 at pH9

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P261, P264, P270, P271, P272, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.