4-[4,4-bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide hydrochloride

• ChemBase编号: 153703
• 分子式: C23H30ClF2N3O
• 平均质量: 437.9536064
• 单一同位素质量: 437.20454672
• SMILES: CCNC(=O)N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F.Cl
• Canonical SMILES: CCNC(=O)N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C23H29F2N3O.ClH/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19;/h5-12,22H,2-4,13-17H2,1H3,(H,26,29);1H
• InChIKey: OEQHKNWFXHBJIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4,4-bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide hydrochloride
• IUPAC传统名: amperozide hydrochloride
• 别名: 4-[4,4-bis(4-Fluorophenyl)butyl]-N-ethyl-1-piperazinecarboxamide hydrochloride; Amperozide hydrochloride

登记号

• MDL号: MFCD04039994
• PubChem SID: 162247842; 24278786
• PubChem CID: 73334

理论计算性质

• Acid pKa: 15.605964
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.073881
• LogD (pH = 7.4): 3.7330565
• Log P: 4.1196203
• 摩尔折射率: 112.2774 cm^3
• 极化性: 42.556065 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble14 mg/mL
• 外观: 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C23H29N3OF2 · HCl

详细说明

Sigma Aldrich - A6976

Biochem/physiol Actions
Atypical antipsychotic drug with high affinity for serotonin receptors and low affinity for D2 dopamine receptors.