1-[2-(ベンズヒドリルオキシ)エチル]-4-(3-フェニルプロピル)ピペラジン

1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine

HCID 3456CAS 76778-22-8

基本情報

標準SMILES: c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
分子式: C28H34N2O
平均分子量: 414.6 g/mol
単同位体質量: 414.26711371

概要

1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine is an N-alkylpiperazine that consists of piperazine bearing 2-(benzhydryloxy)ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It is an ether, a N-alkylpiperazine and a tertiary amino compound. It is a conjugate base of a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+).

名称と識別子

優先名称: 1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine
IUPAC: 1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)piperazine
現地名: 1-[2-(ベンズヒドリルオキシ)エチル]-4-(3-フェニルプロピル)ピペラジン
英語名: 1-(2-Diphenylmethoxyethyl)-4-(3-phenylpropyl)piperazinedihydrochloride
分子式: C28H34N2O
分子量: 414.58

名称と別名

76778-22-81-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine1-(2-(benzhydryloxy)ethyl)-4-(3-phenylpropyl)piperazine1-(2-(diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazineDTXSID2043743CHEBI:640931-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazineRefChem:1053887DTXCID0023743Gbr 12935GBR-12935GBR12935

名称をさらに表示

1-[2-(ベンズヒドリルオキシ)エチル]-4-(3-フェニルプロピル)ピペラジン1-ヒドロシンナミル-4-[2-(ジフェニルメトキシ)エチル]ピペラジン1-[2-(ジフェニルメトキシ)エチル]-4-(3-フェニルプロピル)ピペラジンCS-1257GBR 12935 mesylate(DIPHENYLMETHOXY)GBR - 129351-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)1-(2-Diphenylmethoxyethyl)-4-(3-phenylpropyl)pi1-Hydrocinnamyl-4-[2-(diphenylmethoxy)ethyl]piperazine

1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)piperazine1-(2 (Diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazineCHEMBL263209J9974WIBAPiperazine, 1-(2-(diphenylmethoxy)ethyl)-4-(3-phenylpropyl)-Piperazine, 1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)-1-(2-(Benzhydryloxy)ethyl)-4-(3-phenylpropyl)piperazine maleateGBR-12935 free base

データベース識別子

CAS: 76778-22-8
PubChem CID: 3456
DTXSID: DTXSID2043743
ChEMBL: CHEMBL26320
ChEBI: CHEBI:64093
UNII: 9J9974WIBA
Nikkaji: J227.604F

物性

構造計算による物性

XLogP: 5.4
極性表面積: 15.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 10
重原子数: 31
形式電荷: 0
複雑度: 440

実験および物理化学的性質

Ionization Efficiency · 6 件

Positive

4.61

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

物理化学的性質

沸点: 540.6 · 540.6±50.0 °C(Predicted)
比重(密度): 1.067 · 1.067±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Desiccate at -20°C
溶解性: Soluble in DMSO
外見: Powder
酸解離定数(Pka): 7.55 · 7.55±0.10(Predicted)

安全と法規制

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

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補足説明

定義ChEBI: An N-alkylpiperazine that consists of piperazine bearing 2-(benzhydryloxy)ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat stria al membranes).