2-{1-[1-(3,5,5-trimethylhexyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase编号: 317909
• 分子式: C18H34N4O
• 平均质量: 322.48876
• 单一同位素质量: 322.27326173
• SMILES: n1n(cc(n1)CCO)C1CCN(CC1)CCC(CC(C)(C)C)C
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)CCC(CC(C)(C)C)C
• InChI: InChI=1S/C18H34N4O/c1-15(13-18(2,3)4)5-9-21-10-6-17(7-11-21)22-14-16(8-12-23)19-20-22/h14-15,17,23H,5-13H2,1-4H3
• InChIKey: KJUYQLBGBXSMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(3,5,5-trimethylhexyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[1-(3,5,5-trimethylhexyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• 别名: 2-{1-[1-(3,5,5-trimethylhexyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.5242405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.712086
• LogD (pH = 7.4): 0.53324527
• Log P: 2.6852927
• 摩尔折射率: 106.4105 cm^3
• 极化性: 36.98216 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: 2.33
• LOG S: -2.53
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 13