2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-9-one

• ChemBase编号: 176020
• 分子式: C19H19NOS
• 平均质量: 309.42526
• 单一同位素质量: 309.11873523
• SMILES: c12c(C(=C3CCN(CC3)C)c3c(CC1=O)scc3)cccc2
• Canonical SMILES: CN1CCC(=C2c3ccsc3CC(=O)c3c2cccc3)CC1
• InChI: InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)19-15-5-3-2-4-14(15)17(21)12-18-16(19)8-11-22-18/h2-5,8,11H,6-7,9-10,12H2,1H3
• InChIKey: VKHZVYSAANYDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),4,11,13-pentaen-9-one
• IUPAC传统名: 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),4,11,13-pentaen-9-one
• 别名: 4,10-Dihydro-4-(1-methyl-4-piperidinylidene)-9H-benzo[4,5]cyclohepta[1,2-b]thiophen-9-one; 9-Oxo Ketotifen

登记号

• CAS号: 34580-09-1
• PubChem SID: 164231930
• PubChem CID: 12274837

理论计算性质

• Acid pKa: 11.250426
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.706035
• LogD (pH = 7.4): 3.1584392
• Log P: 3.3478694
• 摩尔折射率: 101.734 cm^3
• 极化性: 35.097786 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O857250

Ketotifen (K315100) impurity used as antihistaminics.

参考文献

• Waldvogel, E., et al.: Helv. Chim. Acta, 59, 866 (1976)