2-[3-(2-{4-[1-(2-ethoxyethyl)-1H-1,3-benzodiazol-2-yl]piperidin-1-yl}ethyl)phenyl]-2-methylpropanoic acid

• ChemBase编号: 161979
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: c1ccc2c(c1)nc(n2CCOCC)C1CCN(CC1)CCc1cc(ccc1)C(C)(C)C(=O)O
• Canonical SMILES: CCOCCn1c(nc2c1cccc2)C1CCN(CC1)CCc1cccc(c1)C(C(=O)O)(C)C
• InChI: InChI=1S/C28H37N3O3/c1-4-34-19-18-31-25-11-6-5-10-24(25)29-26(31)22-13-16-30(17-14-22)15-12-21-8-7-9-23(20-21)28(2,3)27(32)33/h5-11,20,22H,4,12-19H2,1-3H3,(H,32,33)
• InChIKey: YQBLDZMARIUXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-{4-[1-(2-ethoxyethyl)-1H-1,3-benzodiazol-2-yl]piperidin-1-yl}ethyl)phenyl]-2-methylpropanoic acid
• IUPAC传统名: 2-[3-(2-{4-[1-(2-ethoxyethyl)-1,3-benzodiazol-2-yl]piperidin-1-yl}ethyl)phenyl]-2-methylpropanoic acid
• 别名: 4-[2-[4-[1-(2-Ethoxyethyl)-1H-benzimidazol-2-yl]-1-piperidinyl]ethyl]-α,α-dimethylbenzeneacetic Acid; Bilastine

登记号

• CAS号: 202189-78-4
• PubChem SID: 162256114
• PubChem CID: 71313943

理论计算性质

• Acid pKa: 4.163452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.085288
• LogD (pH = 7.4): 2.4143581
• Log P: 2.4071224
• 摩尔折射率: 135.575 cm^3
• 极化性: 53.63645 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B385000

Bilastine is a novel, nonsedating H1-antihistamine developed for symptomatic treatment of allergic rhinitis and chronic idiopathic urticaria.

参考文献

• Van Cauwenberge, P., et al.: Clin. Exp. Allergy, 30, 891 (2000)
• Bauchau, V., et al.: Eur. Respir. J., 24, 758 (2000)
• Lehman, J., et al.: Drugs, 66, 2309 (2000)