1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine

• ChemBase编号: 238
• 分子式: C28H33ClN2
• 平均质量: 433.02802
• 单一同位素质量: 432.23322675
• SMILES: Clc1ccc(C(N2CCN(CC2)Cc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3
• InChIKey: MOYGZHXDRJNJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine
• IUPAC传统名: buclizine
• 商标名: Aphilan R; Aphilan-R Base; Bucladin; Bucladin-S; Buclifen; Buclina; Buclodin; Histabuticine; Histabutizine; Histabutyzine; Histabutyzine Dihydrochloride; Histabutyzine Hydrochloride; Hitabutyzyne; Longifene; Posdel; Postafen; Softran; Vibazine
• 别名: Buclizina [INN-Spanish]; Buclizine Dihydrochloride; Buclizine Hydrochloride; Buclizinum [INN-Latin]; Histabutyzine Dihydrochloride; Vibazine Hydrochloride; Buclizine

登记号

• CAS号: 82-95-1
• PubChem SID: 160963701; 46507608
• PubChem CID: 6729
• CHEBI ID: 3205
• ATC码: R06AE01
• CHEMBL: 1201271
• Chemspider ID: 6473
• DrugBank ID: DB00354
• 美国药典/FDA物质标识码: 0C94V6X681
• 维基百科标题: Buclizine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9219527
• LogD (pH = 7.4): 6.6895
• Log P: 7.4195766
• 摩尔折射率: 133.0169 cm^3
• 极化性: 52.113827 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.16
• LOG S: -6.25
• 溶解度: 2.46e-04 g/l

分子性质

理化性质

• 疏水性(logP): 7.1

详细说明

DrugBank - DB00354

• Drug Groups: approved
• Description: Buclizine is an antihistamine of the piperazine derivative family. [Wikipedia]
• Indication: For prevention and treatment of nausea, vomiting, and dizziness associated with motion sickness and vertigo (dizziness caused by other medical problems).
• Pharmacology: Buclizine is a piperazine-derivative antihistamine used as an antivertigo/antiemetic agent. Buclizine is used in the prevention and treatment of nausea, vomiting, and dizziness associated with motion sickness. Additionally, it has been used in the management of vertigo in diseases affecting the vestibular apparatus. Although the mechanism by which buclizine exerts its antiemetic and antivertigo effects has not been fully elucidated, its central anticholinergic properties are partially responsible. The drug depresses labyrinth excitability and vestibular stimulation, and it may affect the medullary chemoreceptor trigger zone. It also possesses anticholinergic, antihistaminic, central nervous system depressant, and local anesthetic effects.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.
• Absorption: Rapidly absorbed following oral administration.
• External Links: Wikipedia