2-{4-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}phenol

• ChemBase编号: 417743
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C21H29N5O2/c27-20-9-5-4-8-19(20)24-12-14-25(15-13-24)21(28)18-16-26(23-22-18)11-10-17-6-2-1-3-7-17/h4-5,8-9,16-17,27H,1-3,6-7,10-15H2
• InChIKey: LBTOYSLXUQXCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}phenol
• IUPAC传统名: 2-{4-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]piperazin-1-yl}phenol
• 别名: 2-(4-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)phenol

理论计算性质

JChem

• Acid pKa: 10.1981945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6193378
• LogD (pH = 7.4): 3.6189535
• Log P: 3.6196454
• 摩尔折射率: 120.7707 cm^3
• 极化性: 41.0168 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.83
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5