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

• ChemBase编号: 379537
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n(c(nn1)CO)c1ccccc1)CC1CCN(C(=O)c2cncnc2)CC1
• Canonical SMILES: OCc1nnc(n1c1ccccc1)CC1CCN(CC1)C(=O)c1cncnc1
• InChI: InChI=1S/C20H22N6O2/c27-13-19-24-23-18(26(19)17-4-2-1-3-5-17)10-15-6-8-25(9-7-15)20(28)16-11-21-14-22-12-16/h1-5,11-12,14-15,27H,6-10,13H2
• InChIKey: OOBLGPJNPQTMJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.79394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.03747844
• LogD (pH = 7.4): 0.037623756
• Log P: 0.037625786
• 摩尔折射率: 116.7136 cm^3
• 极化性: 39.887287 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.35
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5