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

• ChemBase编号: 351153
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: n1(c(nnc1SC)CC1CCN(CC2COCC2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C15H26N4OS/c1-18-14(16-17-15(18)21-2)9-12-3-6-19(7-4-12)10-13-5-8-20-11-13/h12-13H,3-11H2,1-2H3
• InChIKey: DLQLABSDQFFWMG-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-(oxolan-3-ylmethyl)piperidine
• IUPAC传统名: 4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-(oxolan-3-ylmethyl)piperidine
• 别名: 4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-(tetrahydrofuran-3-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1977599
• LogD (pH = 7.4): -1.1761476
• Log P: 1.2475343
• 摩尔折射率: 89.6937 cm^3
• 极化性: 33.879272 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: 0.2
• LOG S: -0.62
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5