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

• ChemBase编号: 756078
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: n1(c(nnc1SCC1OCCC1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(nnc1SCC1CCCO1)CC1CCNCC1
• InChI: InChI=1S/C14H24N4OS/c1-18-13(9-11-4-6-15-7-5-11)16-17-14(18)20-10-12-3-2-8-19-12/h11-12,15H,2-10H2,1H3
• InChIKey: LFNKEOSQQHJHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 4-({4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)piperidine
• 别名: 4-({4-methyl-5-[(tetrahydrofuran-2-ylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2272754
• LogD (pH = 7.4): -1.7699498
• Log P: 1.0046151
• 摩尔折射率: 84.2632 cm^3
• 极化性: 32.04151 Å^3
• 极化表面积: 51.97 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: 1
• Log P: 0.32
• LOG S: -0.63
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5