{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 619660
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1n(cc(n1)CO)C1CCN(CC1)CC(CCC=C(C)C)C
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C17H30N4O/c1-14(2)5-4-6-15(3)11-20-9-7-17(8-10-20)21-12-16(13-22)18-19-21/h5,12,15,17,22H,4,6-11,13H2,1-3H3
• InChIKey: SQJWITYGHDVMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanol
• 别名: {1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.902062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1717432
• LogD (pH = 7.4): -0.1006795
• Log P: 2.2651758
• 摩尔折射率: 102.61 cm^3
• 极化性: 34.972748 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.12
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7