2-{2-[(2H10)piperidin-1-yl]ethoxy}ethyl 9-thia-2,4-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaene-2-carboxylate hydrochloride

• ChemBase编号: 176752
• 分子式: C21H26ClN3O3S
• 平均质量: 435.96744
• 单一同位素质量: 435.13834039
• SMILES: c1ccc2c(c1)N(c1c(S2)cccn1)C(=O)OCCOCCN1CCCCC1.Cl
• Canonical SMILES: O=C(N1c2ccccc2Sc2c1nccc2)OCCOCCN1CCCCC1.Cl
• InChI: InChI=1S/C21H25N3O3S.ClH/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;1H
• InChIKey: FEUBUXUFKHXRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(^2H₁₀)piperidin-1-yl]ethoxy}ethyl 9-thia-2,4-diazatricyclo[8.4.0.0^3,^8]tetradeca-1(14),3(8),4,6,10,12-hexaene-2-carboxylate hydrochloride
• IUPAC传统名: 2-{2-[(^2H₁₀)piperidin-1-yl]ethoxy}ethyl 9-thia-2,4-diazatricyclo[8.4.0.0^3,^8]tetradeca-1(14),3(8),4,6,10,12-hexaene-2-carboxylate hydrochloride
• 别名: 10H-Pyrido[3,2-b][1,4]benzothiazine-10-carboxylic Acid 2-(2-Piperidinoethoxy)ethyl Ester-d10 Hydrochloride; Pipazethate-d10 Hydrochloride; Pipazethate-d10 Monohydrochloride; 2-(2-Piperidinoethoxy)ethyl-d10 10H-pyrido[3,2-b][1,4]benzothiazine-10-carboxylate Hydrochloride; Lenopect-d10; Selgon-d10; Selvigon-d10; Selvjgon-d10; Theratuss-d10 Hydrochloride; Pipazetate-d10 Hydrochloride

登记号

• PubChem SID: 164232662
• PubChem CID: 71751681

理论计算性质

• 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

详细说明

Toronto Research Chemicals - P475702

Labelled Pipazetate Hydrochloride, a pyridobenzothiazine derivative an antiarrhythmic characteristics. Pipazetate is used as a cough supressant.

参考文献

• Giuliano, H.: Arch. Int. Pharmacodyn. Ther., 188, 189 (1970)
• Hahn, K.J. et al.: Med. Pharmacol. Exp., 14, 87 (1970)