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

• ChemBase编号: 445629
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1nc(cn1CC1CN(Cc2c(nc[nH]2)C)CCC1)Cc1ccccc1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC(C1)Cn1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H26N6/c1-16-20(22-15-21-16)14-25-9-5-8-18(11-25)12-26-13-19(23-24-26)10-17-6-3-2-4-7-17/h2-4,6-7,13,15,18H,5,8-12,14H2,1H3,(H,21,22)
• InChIKey: SOQQYIJSNWMCNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6523298
• LogD (pH = 7.4): 1.2304056
• Log P: 2.172278
• 摩尔折射率: 114.8385 cm^3
• 极化性: 39.39752 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.65
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6