4-({1-benzyl-5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 658920
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1c(n(nc1CC1CCN(CC1)C)Cc1ccccc1)CCn1nnnc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCn1cnnn1)Cc1ccccc1
• InChI: InChI=1S/C19H26N8/c1-25-10-7-16(8-11-25)13-18-21-19(9-12-26-15-20-23-24-26)27(22-18)14-17-5-3-2-4-6-17/h2-6,15-16H,7-14H2,1H3
• InChIKey: QEERATKWJVQVDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2961574
• LogD (pH = 7.4): 0.3884274
• Log P: 1.9233893
• 摩尔折射率: 129.7895 cm^3
• 极化性: 39.40545 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.39
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 7