4-(2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-2-yl}ethyl)phenol

• ChemBase编号: 569385
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(ncnn1CC)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: CCn1ncnc1CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C18H26N4O/c1-2-22-18(19-14-20-22)13-21-12-4-3-5-16(21)9-6-15-7-10-17(23)11-8-15/h7-8,10-11,14,16,23H,2-6,9,12-13H2,1H3
• InChIKey: QWKHVWRDKPDUIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.301496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95643383
• LogD (pH = 7.4): 2.6648686
• Log P: 3.1502283
• 摩尔折射率: 104.5155 cm^3
• 极化性: 35.505753 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.42
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6