1-(4-chlorophenyl)-2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 153814
• 分子式: C20H23ClFNO
• 平均质量: 347.8541232
• 单一同位素质量: 347.14522026
• SMILES: c1cc(ccc1CC1CCN(CC1)CC(c1ccc(cc1)Cl)O)F
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)CC(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2
• InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: eliprodil
• 别名: α-(4-Chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-piperidineethanol; SL 820715; Eliprodil

登记号

• CAS号: 119431-25-3
• MDL号: MFCD00866651
• PubChem SID: 24277709; 162247953
• PubChem CID: 60703

理论计算性质

• Acid pKa: 14.069307
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6087654
• LogD (pH = 7.4): 3.2526796
• Log P: 4.7468123
• 摩尔折射率: 96.971 cm^3
• 极化性: 37.50059 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: DMSO: ~17 mg/mL; H2O: insoluble
• 外观: white solid

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 50/53
• 安全公开号: 60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H319-H410
• GHS警示性声明: P273-P305 + P351 + P338-P501
• 个人保护装置: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... GRIN2B(2904)rat ... Adra1a(29412)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H23ClFNO

详细说明

Sigma Aldrich - E2031

Biochem/physiol Actions
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