4-[1-cyclohexyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1-(oxolane-2-carbonyl)piperidine

• ChemBase编号: 331069
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1c(n(nc1C(C)C)C1CCCCC1)C1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(nn1C1CCCCC1)C(C)C)C1CCCO1
• InChI: InChI=1S/C21H34N4O2/c1-15(2)19-22-20(25(23-19)17-7-4-3-5-8-17)16-10-12-24(13-11-16)21(26)18-9-6-14-27-18/h15-18H,3-14H2,1-2H3
• InChIKey: IJOAYEXUBHZXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-cyclohexyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1-(oxolane-2-carbonyl)piperidine
• IUPAC传统名: 4-(2-cyclohexyl-5-isopropyl-1,2,4-triazol-3-yl)-1-(oxolane-2-carbonyl)piperidine
• 别名: 4-(1-cyclohexyl-3-isopropyl-1H-1,2,4-triazol-5-yl)-1-(tetrahydrofuran-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.953098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3327222
• LogD (pH = 7.4): 3.3327694
• Log P: 3.3327699
• 摩尔折射率: 117.1534 cm^3
• 极化性: 40.80654 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.86
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4