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

• ChemBase编号: 390812
• 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)c1cc(ccc1)C)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1nc(nn1c1cccc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-18-6-5-9-20(16-18)27-23(17-26-14-12-21(28)13-15-26)24-22(25-27)11-10-19-7-3-2-4-8-19/h2-9,16,21,28H,10-15,17H2,1H3
• InChIKey: DCTIYNRYMGACOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9202864
• LogD (pH = 7.4): 3.9457347
• Log P: 4.002613
• 摩尔折射率: 114.1763 cm^3
• 极化性: 43.897476 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: 3.89
• LOG S: -4.26
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6