1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazine

• ChemBase编号: 865974
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1n(cc(n1)CN1CCNCC1)C1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)n1nnc(c1)CN1CCNCC1
• InChI: InChI=1S/C18H27N7/c1-15-12-18(2-5-20-15)24-8-3-17(4-9-24)25-14-16(21-22-25)13-23-10-6-19-7-11-23/h2,5,12,14,17,19H,3-4,6-11,13H2,1H3
• InChIKey: BOUAEHRFYPYSLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.225881
• LogD (pH = 7.4): -2.7202394
• Log P: 0.3387944
• 摩尔折射率: 110.4785 cm^3
• 极化性: 37.783016 Å^3
• 极化表面积: 62.11 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: 1
• Log P: 0.93
• LOG S: -1.48
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4