CAS 14051-46-8 4-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)piperidine (HCID 159718)

部分構造検索類似構造を探す

基本情報

CAS: 14051-46-8
標準SMILES: C1=Cc2ccccc2C(=C2CCNCC2)c2ccccc21
InChIKey: INPJSDMJYRCDGA-UHFFFAOYSA-N
分子式: C20H19N
平均分子量: 273.4 g/mol
単同位体質量: 273.15174961

概要

RN given refers to parent cpd

名称と識別子

優先名称: 4-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)piperidine
IUPAC: 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
英語名: desmethylcyproheptadine
分子式: C20H19N
分子量: 273.37

名称と別名

Desmethylcyproheptadine14051-46-8DTXSID501614184-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)piperidine4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)piperidineRefChem:912221DTXCID6083909N-Desmethyl Cyproheptadine6DR55R4RJP4-Dibenzo[a,d]cyclohepten-5-ylidene-piperidine4-(5h-dibenzo[a,d][7]annulen-5-ylidene)piperidine4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine

名称をさらに表示

Nor- cyproheptadineCyproheptadine N-Desmethyl4-(5-Dibenzo[a,d]cycloheptenylidene)piperidineCyproheptadine Impurity 4（Cyproheptadine N-Desmethyl）

UNII-6DR55R4RJPPiperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-Piperidine, 4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-NORCYPROHEPTADINEDEMETHYLCYPROHEPTADINECYPROHEPTADINE_met010N-DESMETHYLCYPROHEPTADINESCHEMBL2865822

データベース識別子

CAS: 14051-46-8

物性

構造計算による物性

XLogP: 4.2
極性表面積: 12 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 21
形式電荷: 0
複雑度: 397

実験および物理化学的性質

Collision Cross Section165.97 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

沸点: 432.6 · 432.6±45.0 °C(Predicted)
比重(密度): 1.127 · 1.127±0.06 g/cm3(Predicted)
酸解離定数(Pka): 10.45 · 10.45±0.20(Predicted)

化学と産業

応用分野 · 1 件

使用N-Desmethyl Cyproheptadine is a metabolite of Cyproheptadine (C989200, HCl,H2O); a first-generation antihistamine with additional anticholinergic, antiserotonergic, and local anesthetic properties. Also a 5-HT2/5-HT1C serotonin receptor antagonist, H1 histamine receptor antagonist, and antipruritic.