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

• ChemBase编号: 434280
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: n1(c(nnc1SC)CC1CCN(CC2CCOCC2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)CC1CCOCC1
• InChI: InChI=1S/C16H28N4OS/c1-19-15(17-18-16(19)22-2)11-13-3-7-20(8-4-13)12-14-5-9-21-10-6-14/h13-14H,3-12H2,1-2H3
• InChIKey: WJXYXCCCZDQWDN-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-(oxan-4-ylmethyl)piperidine
• IUPAC传统名: 4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-(oxan-4-ylmethyl)piperidine
• 别名: 4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-(tetrahydro-2H-pyran-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8130943
• LogD (pH = 7.4): -0.9348868
• Log P: 1.6505462
• 摩尔折射率: 94.3935 cm^3
• 极化性: 35.71877 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.09
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5