4-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 503600
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1nc(cn1CC1CCN(Cc2[nH]nc(c2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)Cn1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H26N6/c1-16-11-19(22-21-16)14-25-9-7-18(8-10-25)13-26-15-20(23-24-26)12-17-5-3-2-4-6-17/h2-6,11,15,18H,7-10,12-14H2,1H3,(H,21,22)
• InChIKey: LXIBDYJDPRYFTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.58
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.2060196
• LogD (pH = 7.4): 1.952035
• Log P: 2.5533752
• 摩尔折射率: 115.6699 cm^3
• 极化性: 39.38683 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.609177
• 质子受体: 4