{1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}(phenyl)methanol

• ChemBase编号: 779147
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nnn(c1)CC1CCN(CC1)CCCCC)C(c1ccccc1)O
• Canonical SMILES: CCCCCN1CCC(CC1)Cn1nnc(c1)C(c1ccccc1)O
• InChI: InChI=1S/C20H30N4O/c1-2-3-7-12-23-13-10-17(11-14-23)15-24-16-19(21-22-24)20(25)18-8-5-4-6-9-18/h4-6,8-9,16-17,20,25H,2-3,7,10-15H2,1H3
• InChIKey: OIAQVWVZFSXXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}(phenyl)methanol
• IUPAC传统名: {1-[(1-pentylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}(phenyl)methanol
• 别名: {1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.829199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09559856
• LogD (pH = 7.4): 1.1985782
• Log P: 3.5266562
• 摩尔折射率: 112.7137 cm^3
• 极化性: 39.28203 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.89
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8