4-((3,4-Dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid methyl ester

HCID 3505CAS 126766-31-2

基本情報

標準SMILES: COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-UHFFFAOYSA-N
分子式: C19H25Cl2N3O3
平均分子量: 414.3 g/mol
単同位体質量: 413.12729702

概要

4-[2-(3,4-dichlorophenyl)-1-oxoethyl]-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylic acid methyl ester is a member of acetamides.

名称と識別子

優先名称: 4-((3,4-Dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid methyl ester
IUPAC: methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

名称と別名

GR-89696126766-31-2YXV3Q43RS9gr89696J363.375FUNII-YXV3Q43RS9GR 89696 (free base)CHEMBL603370(+/-)-Methyl 4-((3,4-dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester1-Piperazinecarboxylic acid, 4-(2-(3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester4-((3,4-Dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid methyl ester

名称をさらに表示

GR 855711-((3,4-Dichlorophenyl)acetyl)-4-acetyl-2-(1-pyrrolidinylmethyl)piperazineGR 89696 free baseLopac0_000572GTPL1649orb1744853SCHEMBL4545382SCHEMBL29878663

データベース識別子

CAS: 126766-31-2
PubChem CID: 3505
DTXSID: DTXSID50875164
ChEMBL: CHEMBL603370
ChEBI: CHEBI:91965
UNII: YXV3Q43RS9
Nikkaji: J363.375F

物性

構造計算による物性

XLogP: 2.8
極性表面積: 53.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 27
形式電荷: 0
複雑度: 530