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

• ChemBase编号: 438257
• 分子式: C19H36N4O
• 平均质量: 336.51534
• 单一同位素质量: 336.28891179
• SMILES: n1nc(cn1CC1CCN(CCC(CC(C)(C)C)C)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)CCC(CC(C)(C)C)C
• InChI: InChI=1S/C19H36N4O/c1-16(13-19(2,3)4)5-9-22-10-6-17(7-11-22)14-23-15-18(8-12-24)20-21-23/h15-17,24H,5-14H2,1-4H3
• InChIKey: KOARPQVZVIHLTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.17
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 14
• 质子受体: 4
• 质子供体: 1
• Log P: 2.95

JChem

• 摩尔折射率: 111.2285 cm^3
• 极化性: 38.82468 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.524856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28463647
• LogD (pH = 7.4): 0.8211026
• Log P: 3.1458933