1-(2-{4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase编号: 509489
• 分子式: C16H25N9O
• 平均质量: 359.4294
• 单一同位素质量: 359.21820647
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C16H25N9O/c26-16(24-5-1-13(2-6-24)15-18-12-19-21-15)14-11-25(22-20-14)10-9-23-7-3-17-4-8-23/h11-13,17H,1-10H2,(H,18,19,21)
• InChIKey: SJBILAOKAAOJFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.886537
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.646346
• LogD (pH = 7.4): -3.3311133
• Log P: -2.012398
• 摩尔折射率: 110.0006 cm^3
• 极化性: 36.47108 Å^3
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.72
• LOG S: -0.81
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 5