methyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 546078
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1(c(nnc1C1CCN(C(=O)OC)CC1)Cn1cncc1)C
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C14H20N6O2/c1-18-12(9-19-8-5-15-10-19)16-17-13(18)11-3-6-20(7-4-11)14(21)22-2/h5,8,10-11H,3-4,6-7,9H2,1-2H3
• InChIKey: ALDUSEUYKCTBQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0487572
• LogD (pH = 7.4): -0.58398765
• Log P: -0.5232782
• 摩尔折射率: 81.9786 cm^3
• 极化性: 30.331758 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.27
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4