4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1H-imidazole-5-carbonyl)piperidine

• ChemBase编号: 539774
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1nc(cn1CC1CCN(C(=O)c2[nH]cnc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(c1[nH]cnc1)N1CCC(CC1)Cn1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C18H26N6O/c25-18(16-10-19-13-20-16)23-8-6-14(7-9-23)11-24-12-17(21-22-24)15-4-2-1-3-5-15/h10,12-15H,1-9,11H2,(H,19,20)
• InChIKey: KONPUSYFDRAYSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.449508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4911873
• LogD (pH = 7.4): 1.6291729
• Log P: 1.6351092
• 摩尔折射率: 107.1552 cm^3
• 极化性: 36.017185 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.74
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4