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

• ChemBase编号: 588988
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: n1nc(cn1CC1CCN(Cc2nc(c[nH]2)C)CC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCN(CC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C17H28N6/c1-3-4-5-16-12-23(21-20-16)11-15-6-8-22(9-7-15)13-17-18-10-14(2)19-17/h10,12,15H,3-9,11,13H2,1-2H3,(H,18,19)
• InChIKey: PWPJXMWSLMTGOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29560566
• LogD (pH = 7.4): 1.7948958
• Log P: 2.0392199
• 摩尔折射率: 103.4938 cm^3
• 极化性: 35.32864 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.11
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7