1-({2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}methyl)cyclohexan-1-ol

• ChemBase编号: 763765
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c2n(CC3(O)CCCCC3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: OC1(CCCCC1)Cn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C17H26N6O/c24-17(6-2-1-3-7-17)13-22-11-10-19-16(22)15-12-23(21-20-15)14-4-8-18-9-5-14/h10-12,14,18,24H,1-9,13H2
• InChIKey: XIDXPCLCMLTBDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.329454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.073914
• LogD (pH = 7.4): -1.3965104
• Log P: 1.2127521
• 摩尔折射率: 113.252 cm^3
• 极化性: 35.98656 Å^3
• 极化表面积: 80.79 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: 2
• Log P: 0.17
• LOG S: -2.06
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 4