2-[2-(piperidin-1-yl)ethoxy]ethyl 9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3,5,7,11,13-hexaene-2-carboxylate

• ChemBase编号: 6397
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: S1c2c(N(c3ncccc13)C(=O)OCCOCCN1CCCCC1)cccc2
• Canonical SMILES: O=C(N1c2ccccc2Sc2c1nccc2)OCCOCCN1CCCCC1
• InChI: InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2
• InChIKey: DTVJXCOMJLLMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(piperidin-1-yl)ethoxy]ethyl 9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3,5,7,11,13-hexaene-2-carboxylate
• IUPAC传统名: pipazethate
• 商标名: Theratuss
• 别名: Pipazetate; Pipazethate

登记号

• CAS号: 2167-85-3
• PubChem SID: 160969704
• PubChem CID: 22425

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58549887
• LogD (pH = 7.4): 2.1964939
• Log P: 3.7665958
• 摩尔折射率: 111.4254 cm^3
• 极化性: 43.118156 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.4
• LOG S: -3.98
• 溶解度: 4.15e-02 g/l

详细说明

DrugBank - DB08796

• Drug Groups: approved
• Description: A non-narcotic oral antitussive agent.
• Indication: For the treatment of cough.
• Pharmacology: Antitussive agents act centrally on the medullary cough center.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia