4-[5-(1H-imidazol-2-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 618127
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nc(nn1C1CCN(CC1)C)C1COCC1)c1ncc[nH]1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ncc[nH]1)C1COCC1
• InChI: InChI=1S/C15H22N6O/c1-20-7-2-12(3-8-20)21-15(14-16-5-6-17-14)18-13(19-21)11-4-9-22-10-11/h5-6,11-12H,2-4,7-10H2,1H3,(H,16,17)
• InChIKey: QEDSBWNCOYTYPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.895894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7496254
• LogD (pH = 7.4): -1.0060413
• Log P: 0.45303947
• 摩尔折射率: 116.2285 cm^3
• 极化性: 31.707556 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.86
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 3