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

• ChemBase编号: 826569
• 分子式: C15H28N4OS
• 平均质量: 312.47402
• 单一同位素质量: 312.19838254
• SMILES: n1(c(nnc1SCCOC)C1CCN(CC1)CC(C)C)C
• Canonical SMILES: COCCSc1nnc(n1C)C1CCN(CC1)CC(C)C
• InChI: InChI=1S/C15H28N4OS/c1-12(2)11-19-7-5-13(6-8-19)14-16-17-15(18(14)3)21-10-9-20-4/h12-13H,5-11H2,1-4H3
• InChIKey: XNUNJGIDLWBGCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3627167
• LogD (pH = 7.4): 0.035747714
• Log P: 1.9778001
• 摩尔折射率: 91.5158 cm^3
• 极化性: 34.60539 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -3.28
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5