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

• ChemBase编号: 829121
• 分子式: C18H34N4O
• 平均质量: 322.48876
• 单一同位素质量: 322.27326173
• SMILES: n1nc(cn1CC1CCN(CC(CC)CCCC)CC1)CCO
• Canonical SMILES: CCCCC(CN1CCC(CC1)Cn1nnc(c1)CCO)CC
• InChI: InChI=1S/C18H34N4O/c1-3-5-6-16(4-2)13-21-10-7-17(8-11-21)14-22-15-18(9-12-23)19-20-22/h15-17,23H,3-14H2,1-2H3
• InChIKey: MQCOJVWHDRRJMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5248575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3937308
• LogD (pH = 7.4): 0.3548008
• Log P: 3.0813496
• 摩尔折射率: 106.7288 cm^3
• 极化性: 36.982304 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.83
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 13