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

• ChemBase编号: 317002
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1c1nc(nn1C1CCN(CC1)C)C
• InChI: InChI=1S/C16H22N4S/c1-12-17-16(14-6-4-5-7-15(14)21-3)20(18-12)13-8-10-19(2)11-9-13/h4-7,13H,8-11H2,1-3H3
• InChIKey: XKVJSMCQKJAYCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30403137
• LogD (pH = 7.4): 1.3730813
• Log P: 2.928248
• 摩尔折射率: 112.0715 cm^3
• 极化性: 34.9537 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.05
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3