4-(4-{1-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 707984
• 分子式: C13H18N10
• 平均质量: 314.34902
• 单一同位素质量: 314.17159063
• SMILES: c1(c2n(C(c3nnn[nH]3)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: CC(n1ccnc1c1nnn(c1)C1CCNCC1)c1nnn[nH]1
• InChI: InChI=1S/C13H18N10/c1-9(12-17-19-20-18-12)22-7-6-15-13(22)11-8-23(21-16-11)10-2-4-14-5-3-10/h6-10,14H,2-5H2,1H3,(H,17,18,19,20)
• InChIKey: KCIFQXRZJJYXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 4-(4-{1-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• 别名: 4-(4-{1-[1-(1H-tetrazol-5-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• Acid pKa: 4.6262035
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0097656
• LogD (pH = 7.4): -1.9520764
• Log P: -1.9533281
• 摩尔折射率: 106.75 cm^3
• 极化性: 31.596407 Å^3
• 极化表面积: 115.02 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: 7
• 质子供体: 2
• Log P: -1.54
• LOG S: -0.48
• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 4