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

• ChemBase编号: 477751
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)C2CCCCC2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C17H28N4OS/c1-20-15(18-19-17(20)23-2)12-13-8-10-21(11-9-13)16(22)14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3
• InChIKey: KTXNNROKCJEBBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5688064
• LogD (pH = 7.4): 2.5691516
• Log P: 2.569156
• 摩尔折射率: 96.5734 cm^3
• 极化性: 36.55454 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.66
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4