4-[1-benzyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol

• ChemBase编号: 566919
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(n(nc(n1)CCc1ccccc1)Cc1ccccc1)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)c1nc(nn1Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-26-16-14-23(28,15-17-26)22-24-21(13-12-19-8-4-2-5-9-19)25-27(22)18-20-10-6-3-7-11-20/h2-11,28H,12-18H2,1H3
• InChIKey: YNPPHTQTANXPBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol
• IUPAC传统名: 4-[2-benzyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol
• 别名: 4-[1-benzyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.003817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2440203
• LogD (pH = 7.4): 3.0002825
• Log P: 3.6102302
• 摩尔折射率: 124.3292 cm^3
• 极化性: 43.203777 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: 3.14
• LOG S: -3.62
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6