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

• ChemBase编号: 660305
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1(c(nnc1CO)CC1CCN(c2c(nccn2)OC)CC1)C
• Canonical SMILES: COc1nccnc1N1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C15H22N6O2/c1-20-12(18-19-13(20)10-22)9-11-3-7-21(8-4-11)14-15(23-2)17-6-5-16-14/h5-6,11,22H,3-4,7-10H2,1-2H3
• InChIKey: WXOSJFPMXHLVJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.29122806
• LogD (pH = 7.4): -0.29087657
• Log P: -0.29087192
• 摩尔折射率: 88.2856 cm^3
• 极化性: 32.251247 Å^3
• 极化表面积: 89.19 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: 0.03
• LOG S: -2.86
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5