1-methyl-4-{6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidine; 2-hydroxybutanedioic acid

• ChemBase编号: 72658
• 分子式: C23H27NO5S
• 平均质量: 429.52918
• 单一同位素质量: 429.16099397
• SMILES: C1(=C2CCN(CC2)C)c2c(CCc3c1cccc3)scc2.C(=O)(O)C(CC(=O)O)O
• Canonical SMILES: CN1CCC(=C2c3ccsc3CCc3c2cccc3)CC1.OC(=O)CC(C(=O)O)O
• InChI: InChI=1S/C19H21NS.C4H6O5/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)
• InChIKey: IWAWCPZVTXCFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{6-thiatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidine; 2-hydroxybutanedioic acid; 1-methyl-4-{6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidine; 2-hydroxybutanedioic acid
• IUPAC传统名: litec; malic acid
• 别名: 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine 2-hydroxysuccinate; Sandomigran; pizotyline; Pizotifen malate

登记号

• CAS号: 5189-11-7
• PubChem SID: 162037583
• PubChem CID: 168993

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.054434
• LogD (pH = 7.4): 3.8149393
• Log P: 4.4922447
• 摩尔折射率: 101.1015 cm^3
• 极化性: 34.915295 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: 2-hydroxy-succinic acid; Malate

详细说明

Selleck Chemicals - S1394

Research Area: Neurological Disease
Biological Activity:
Pizotifen or pizotyline, is a benzocycloheptane based drug used as a medicine, primarily as a preventative to reduce the frequency of recurrent migraine headaches. [1]

参考文献

• http://en.wikipedia.org/wiki/Pizotifen