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

• ChemBase编号: 551091
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(ncnn1CC)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C18H26N4O/c1-2-22-18(19-14-20-22)13-21-10-8-16(9-11-21)17(23)12-15-6-4-3-5-7-15/h3-7,14,16-17,23H,2,8-13H2,1H3
• InChIKey: QUKDJXFZKUHVAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6889571
• LogD (pH = 7.4): 1.8541436
• Log P: 1.9375192
• 摩尔折射率: 104.3339 cm^3
• 极化性: 35.520786 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: 1.89
• LOG S: -2.1
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6