1-methyl-4-{2-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}piperazine

• ChemBase编号: 128870
• 分子式: C19H22N2S
• 平均质量: 310.45638
• 单一同位素质量: 310.15036971
• SMILES: S1c2ccccc2CC(c2c1cccc2)N1CCN(C)CC1
• Canonical SMILES: CN1CCN(CC1)C1Cc2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C19H22N2S/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)22-19-9-5-3-7-16(17)19/h2-9,17H,10-14H2,1H3
• InChIKey: MYFNXITXHNLSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}piperazine
• IUPAC传统名: perathiepin
• 别名: Perathiepin

登记号

• CAS号: 1526-83-6
• PubChem SID: 162223173
• PubChem CID: 107593
• Chemspider ID: 96790
• 维基百科标题: Perathiepin

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1157742
• LogD (pH = 7.4): 2.8540077
• Log P: 4.050167
• 摩尔折射率: 96.3147 cm^3
• 极化性: 37.42739 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true