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

• ChemBase编号: 574482
• 分子式: C18H26N4S2
• 平均质量: 362.55584
• 单一同位素质量: 362.15988885
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2ccc(SC)cc2)CC1)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C18H26N4S2/c1-21-17(19-20-18(21)24-3)12-14-8-10-22(11-9-14)13-15-4-6-16(23-2)7-5-15/h4-7,14H,8-13H2,1-3H3
• InChIKey: CMKCAULJTFECOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71455926
• LogD (pH = 7.4): 2.4677908
• Log P: 3.5814497
• 摩尔折射率: 108.4715 cm^3
• 极化性: 41.024933 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.31
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6