基本情報
- CAS
86052-04-2- 標準SMILES
CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1C- InChIKey
SRARDYUHGVMEQI-UHFFFAOYSA-N- 分子式
- C21H28N2OS
- 平均分子量
- 356.5 g/mol
- 単同位体質量
- 356.19223469
概要
3-methylthiofentanyl is a piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position. It has a role as an opioid analgesic. It is an anilide, a member of piperidines, a member of thiophenes and a monocarboxylic acid amide.
名称と識別子
- 優先名称
- 3-Methylthiofentanyl
- IUPAC
- N-[3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
- 現地名
- 3-メチルチオフェンタニル
- 英語名
- 3-Methylthio Fentanyl
- 分子式
- C21H28N2OS
- 分子量
- 356.52
名称と別名
3-Methylthiofentanyl86052-04-23-Methyl-thiofentanylCHEBI:53763DTXSID60861311Propanamide, N-(3-methyl-1-(2-(2-thienyl)ethyl)-4-piperidinyl)-N-phenyl-C9C204973MN-(3-Methyl-1-(2-thienyl)ethyl-4-piperidinyl)-N-phenylpropanamideN-{3-methyl-1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}-N-phenylpropanamideN-{3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide3-MethylthiofentanilN-(3-methyl-1-(2-(2-thienyl)ethyl)piperidin-4-yl)-N-phenylpropanamide
名称をさらに表示
3-メチルチオフェンタニルN-{3-メチル-1-[2-(チオフェン-2-イル)エチル]ピペリジン-4-イル}-N-フェニルプロパンアミドN-[3-メチル-1-[2-(2-チエニル)エチル]-4-ピペリジニル]-N-フェニルプロパンアミド3-Methylthio Fentanyl3-Methylthiofentanyl (1mg/ml in Methanol)N-[3-Methyl-1-[2-(2-thienyl)ethyl]-4-piperidinyl]-N-phenylpropanamideN-[3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamidePropanamide, N-[3-methyl-1-[2-(2-thienyl)ethyl]-4-piperidinyl]-N-phenyl-
N-(3-methyl-1-(2-(thiophen-2-yl)ethyl)piperidin-4-yl)-N-phenylpropanamideJ472.964ARefChem:504365IDS-NM-024DTXCID00197323IDS-NM-024(SECT.3)3-Methylthiofentanyl (1.0 mg/mL in Methanol)3-Methylthio Fentanyl (1mg/ml in Acetonitrile)
物性
構造計算による物性
- XLogP
- 4.5
- 極性表面積
- 51.8 Ų
- 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
- 6
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 424
実験および物理化学的性質
Drugs
DEA NFLIS-Drug Category -> Fentanyl and Fentanyl-related
DEA Schedule I Controlled Substance -> Opiates
物理化学的性質
- 沸点
- 474 · 474.0±40.0 °C(Predicted)
- 比重(密度)
- 1.118 · 1.118±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Controlled Substance, -20°C Freezer
- 溶解性
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- 外見
- Low-Melting Solid to Solid
- 酸解離定数(Pka)
- 8.53 · 8.53±0.20(Predicted)
- 色
- Pale Yellow to Beige
化学的性質
化学的特性Yellow Oil
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
危険有害性情報
Regulatory InformationDEA schedule I controlled substance
安全データ
- DEA Controlled Substances
- CSCN: 9833CSA SCH: Schedule INARC: Yes
化学と産業
薬理情報
Mechanism of Action3-Methylthiofentanyl binds to the mu, delta, and kappa opioid receptors. These ultimately lead to decreased pain sensation as well as a number of side effects, such as euphoria, sedation, depressed breathing.
Metabolite Pathways3-Methylthiofentanyl Action Pathway
応用分野
使用A Fentanyl analog. Controlled Substance
補足説明
定義ChEBI: A piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position.
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