1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one

• ChemBase编号: 124976
• 分子式: C32H39NO2
• 平均质量: 469.65756
• 单一同位素质量: 469.29807949
• SMILES: C(OC1CCN(CC1)CCCC(=O)c1ccc(C(C)(C)C)cc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
• InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one
• IUPAC传统名: 1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one; kestin
• 别名: Estivan; Ebastel; Ebastin; Kestine; LAS-W 090; RP 64305; Ebastine; 1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-piperidinyl]-1-butanone; Ebastine; Bastel; 4-(4-(benzhydryloxy)piperidin-1-yl)-1-(4-(tert-butyl)phenyl)butan-1-one

登记号

• CAS号: 90729-43-4
• MDL号: MFCD00865661
• PubChem SID: 162219329
• PubChem CID: 3191

理论计算性质

• Acid pKa: 16.450401
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1321745
• LogD (pH = 7.4): 5.8916144
• Log P: 6.9630213
• 摩尔折射率: 145.381 cm^3
• 极化性: 56.836548 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO: >10 mg/mL; H2O: insoluble
• 外观: white solid; White to Off-White Powder
• 熔点: 80-82°C

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: EL8140000
• 德国WGK号: 3
• GHS危险声明: H413
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: room temp

药理学性质

• 作用靶点: Others
• 生物活性机理: Antihistamine; Calcium entry blocker

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: Free Base
• 简要说明: 2 Isomers
• 应用领域: Antiallergic agent
• Empirical Formula (Hill Notation): C32H39NO2

详细说明

InterBioScreen - BB_SC-9897

2 Isomers

Sigma Aldrich - E9531

Biochem/physiol Actions
Ebastine is a non-sedating histamine H1 receptor antagonist, which inhibits allergen-induced bronchospasm in conscious guinea pigs. Unlike other compounds in this category, ebastine does not prolong the QT interval at up to five times the recommended therapeutic dose.

Toronto Research Chemicals - E320000

A nonsedating type histamine H1-receptor antagonist. Antihistaminic.

参考文献

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