8-{4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2,6-dimethyloctan-2-ol

• ChemBase编号: 450690
• 分子式: C19H36N4O2
• 平均质量: 352.51474
• 单一同位素质量: 352.28382641
• SMILES: n1n(cc(n1)CCO)C1CCN(CC1)CCC(CCCC(O)(C)C)C
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)CCC(CCCC(O)(C)C)C
• InChI: InChI=1S/C19H36N4O2/c1-16(5-4-10-19(2,3)25)6-11-22-12-7-18(8-13-22)23-15-17(9-14-24)20-21-23/h15-16,18,24-25H,4-14H2,1-3H3
• InChIKey: NTNYDTFNZJXIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2,6-dimethyloctan-2-ol
• IUPAC传统名: 8-{4-[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2,6-dimethyloctan-2-ol
• 别名: 8-{4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2,6-dimethyloctan-2-ol

理论计算性质

JChem

• Acid pKa: 15.5242405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6161555
• LogD (pH = 7.4): -0.45715806
• Log P: 1.8032682
• 摩尔折射率: 112.9735 cm^3
• 极化性: 39.44591 Å^3
• 极化表面积: 74.41 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: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.43
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 10