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

• ChemBase编号: 491640
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: n1nc(cn1CC1CN(CCC1)CCCCCC)CO
• Canonical SMILES: CCCCCCN1CCCC(C1)Cn1nnc(c1)CO
• InChI: InChI=1S/C15H28N4O/c1-2-3-4-5-8-18-9-6-7-14(10-18)11-19-12-15(13-20)16-17-19/h12,14,20H,2-11,13H2,1H3
• InChIKey: ZBIYIATWEOCKKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3634567
• LogD (pH = 7.4): -0.3092203
• Log P: 2.0763521
• 摩尔折射率: 92.858 cm^3
• 极化性: 31.531057 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: 2.19
• LOG S: -2.1
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 10