{5-[1-(2,2-diphenylethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 736090
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(n(c(nn1)CO)C)C1CN(CC(c2ccccc2)c2ccccc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-26-22(17-28)24-25-23(26)20-13-8-14-27(15-20)16-21(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,20-21,28H,8,13-17H2,1H3
• InChIKey: XQNINRFFLSSRIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7554035
• LogD (pH = 7.4): 0.18191744
• Log P: 2.7013261
• 摩尔折射率: 114.2158 cm^3
• 极化性: 43.212578 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: 2.81
• LOG S: -3.34
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6