1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 762704
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(c(onc1C)C)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCC(C1)c1[nH]cnn1)C
• InChI: InChI=1S/C13H19N5O/c1-9-12(10(2)19-17-9)7-18-5-3-4-11(6-18)13-14-8-15-16-13/h8,11H,3-7H2,1-2H3,(H,14,15,16)
• InChIKey: RUYUXPOGDQUICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.855197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7381756
• LogD (pH = 7.4): -0.9973591
• Log P: 0.07987215
• 摩尔折射率: 75.0378 cm^3
• 极化性: 27.156757 Å^3
• 极化表面积: 70.84 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: 0.18
• LOG S: -1.56
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3