1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride

• ChemBase编号: 154901
• 分子式: C27H32Cl2F2N2O3
• 平均质量: 541.4573864
• 单一同位素质量: 540.17580469
• SMILES: COc1ccc(c(c1OC)OC)CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F.Cl.Cl
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F.Cl.Cl
• InChI: InChI=1S/C27H30F2N2O3.2ClH/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20;;/h4-13,25H,14-18H2,1-3H3;2*1H
• InChIKey: LOGVKVSFYBBUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride
• IUPAC传统名: lomerizine dihydrochloride
• 别名: Lomerizine HCl; 1-[Bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride; Lomerizine dihydrochloride

登记号

• CAS号: 101477-54-7,101477-55-8(freebase); 101477-54-7
• MDL号: MFCD01703867
• PubChem SID: 162249039
• PubChem CID: 122125

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4496648
• LogD (pH = 7.4): 4.89666
• Log P: 5.0828657
• 摩尔折射率: 129.3686 cm^3
• 极化性: 49.74478 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥30 mg/mL
• 外观: white to tan powder

安全信息

• RTECS编号: TK9189000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-50
• 安全公开号: 61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H410
• GHS警示性声明: P273-P501
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C27H30F2N2O3·2HCl

详细说明

Sigma Aldrich - L6295

Biochem/physiol Actions
Lomerizine dihydrochloride is a voltage-dependent calcium channel blocker and selective cerebral vasodilator. It is one of the most selective calcium channel blockers for the CNS and cerebral arteries. It has been reported to inhibit both T-type and L-type Ca2+ currents in rat hippocampal CA1 pyramidal neurons, to prevent glutamate-induced neurotoxicity in rat hippocampal primary cell cultures, and to exhibit protective effects in animal models of migraine, ischemia and hypoxia. In Japan, lomerizine has been used as the first-line prophylactic drug for migraines.