4-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)aniline

• ChemBase编号: 133157
• 分子式: C19H22F3N3
• 平均质量: 349.3932896
• 单一同位素质量: 349.17658238
• SMILES: c1cc(cc(c1)N1CCN(CC1)CCc1ccc(cc1)N)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)CCN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3/c20-19(21,22)16-2-1-3-18(14-16)25-12-10-24(11-13-25)9-8-15-4-6-17(23)7-5-15/h1-7,14H,8-13,23H2
• InChIKey: GAAKALASJNGQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)aniline
• IUPAC传统名: 4-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)aniline
• 别名: 4-[2-[4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl]ethyl]benzeneamine; p-Aminophenethyl-m-trifluoromethylphenyl piperazine; PAPP; LY-165,163

登记号

• CAS号: 1814-64-8
• MDL号: MFCD00055098
• PubChem SID: 162227434; 24278123
• PubChem CID: 121930

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1529016
• LogD (pH = 7.4): 2.9426095
• Log P: 3.990466
• 摩尔折射率: 96.5784 cm^3
• 极化性: 34.919243 Å^3
• 极化表面积: 32.5 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: 0.1 M HCl: slightly soluble; ethanol: freely soluble; H2O: insoluble
• 外观: off-white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... HTR1A(3350), HTR1D(3352)

详细说明

Sigma Aldrich - S009

Biochem/physiol Actions
Selective 5-HT1A serotonin receptor agonist and 5-HT1D serotonin receptor antagonist.