4-[1-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperidine

• ChemBase编号: 593611
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1(nc(nn1CCCC)CCOC)C1(CCNCC1)C
• Canonical SMILES: CCCCn1nc(nc1C1(C)CCNCC1)CCOC
• InChI: InChI=1S/C15H28N4O/c1-4-5-11-19-14(15(2)7-9-16-10-8-15)17-13(18-19)6-12-20-3/h16H,4-12H2,1-3H3
• InChIKey: RFEBJJREIOAFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperidine
• IUPAC传统名: 4-[2-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-methylpiperidine
• 别名: 4-[1-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1111878
• LogD (pH = 7.4): -0.26964262
• Log P: 2.2237458
• 摩尔折射率: 93.1596 cm^3
• 极化性: 31.443058 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.94
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7