(3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium

• ChemBase编号: 388
• 分子式: C21H36NO+
• 平均质量: 318.51664
• 单一同位素质量: 318.27968978
• SMILES: OC(C1CCCCC1)(CC[N+](CC)(CC)CC)c1ccccc1
• Canonical SMILES: CC[N+](CCC(c1ccccc1)(C1CCCCC1)O)(CC)CC
• InChI: InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1
• InChIKey: NPRHVSBSZMAEIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium
• IUPAC传统名: tridihexethyl
• 商标名: Pathilon; Propethonum
• 别名: Tridihexethyl

登记号

• CAS号: 60-49-1
• PubChem SID: 46506672; 160963851
• PubChem CID: 20299

理论计算性质

JChem

• Acid pKa: 13.68901
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.29040667
• LogD (pH = 7.4): 0.29041085
• Log P: 0.2904066
• 摩尔折射率: 111.2226 cm^3
• 极化性: 39.349316 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.31
• LOG S: -7.32
• 溶解度: 1.68e-05 g/l

分子性质

理化性质

• 溶解度: 11 mg/mL
• 疏水性(logP): 1.17

详细说明

DrugBank - DB00505

• Drug Groups: approved
• Description: Tridihexethyl is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract. Tridihexethyl is an antimuscarinic, anticholinergic drug.
• Indication: Used as an adjunct in the treatment of peptic ulcer disease and in Acquired nystagmus
• Pharmacology: Tridihexethyl is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract. Tridihexethyl is an antimuscarinic, anticholinergic drug.
• Affected Organisms: Humans and other mammals