1-methyl-4-{5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}piperidine

• ChemBase编号: 602850
• 分子式: C15H23N5S3
• 平均质量: 369.57162
• 单一同位素质量: 369.11155876
• SMILES: c1(c2nc(sc2)SC)n(nc(n1)CCSC)C1CCN(CC1)C
• Canonical SMILES: CSCCc1nc(n(n1)C1CCN(CC1)C)c1csc(n1)SC
• InChI: InChI=1S/C15H23N5S3/c1-19-7-4-11(5-8-19)20-14(12-10-23-15(16-12)22-3)17-13(18-20)6-9-21-2/h10-11H,4-9H2,1-3H3
• InChIKey: RJUMOPWNHAGUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}piperidine
• 别名: 1-methyl-4-{3-[2-(methylthio)ethyl]-5-[2-(methylthio)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-1-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3312969
• LogD (pH = 7.4): 2.0108109
• Log P: 3.5593188
• 摩尔折射率: 123.4624 cm^3
• 极化性: 39.509518 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.33
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6