1-cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride

• ChemBase编号: 104748
• 分子式: C20H32ClNO
• 平均质量: 337.92718
• 单一同位素质量: 337.21724233
• SMILES: Cl.OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)(C1CCCCC1)CCN1CCCCC1.Cl
• InChI: InChI=1S/C20H31NO.ClH/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2;1H
• InChIKey: QDWJJTJNXAKQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride
• IUPAC传统名: trihexyphenidyl hydrochloride
• 别名: DL-Trihexyphenidyl hydrochloride; DL-TRIHEXYPHENIDYL HYDROCHLORIDE; α-Cyclohexyl-α-phenyl-1-piperidinepropanol, HCl, Artane; D,L-Trihexyphenidyl, Hydrochloride

登记号

• CAS号: 58947-95-8
• MDL号: MFCD00058212
• PubChem SID: 162091986; 24277876
• PubChem CID: 66007

理论计算性质

• Acid pKa: 13.84003
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.90073836
• LogD (pH = 7.4): 2.3163583
• Log P: 4.2326856
• 摩尔折射率: 93.2052 cm^3
• 极化性: 36.836517 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethanol; H2O: soluble; Methanol; Slightly Sol. Water
• 外观: white solid; White Solid
• 熔点: 247-249°C

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C), Protect from light
• 保存注意事项: Stable at RT
• RTECS编号: TN2625000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

详细说明

MP Biomedicals - 02157047

Hydrochloride
Muscarinic receptor antagonist

Sigma Aldrich - T1516

Biochem/physiol Actions
Muscarinic acetylcholine receptor antagonist; centrally acting anticholinergic.

Toronto Research Chemicals - T795000

Artane is an anticholinergic tertiary amine that can gain access to the CNS. It is used to treat parkinsonism and the extrapyramidal side effects of anti-psychotic drugs. The drug is a muscarinic antagonist that qualitatively resembles the belladonna alka

参考文献

• Calne, D.B., Postgrad. Med., 64, 82-88 (1978).